Elucidating the Binding Mode of Sulfur‐and Selenium‐Based Cationic Chalcogen‐Bond Donors
Akbaba, S.; Steinke, T.; Vogel, L.; Engelage, E.; Erdelyi, M.; Huber, S.M.
Chem. Eur. J. 2024, e202400608
Antiviral Rotenoids and Isoflavones Isolated from Millettia oblata ssp. teitensis
Kignda, I.; Bogaerts, J.; Wieske, L.H.E.; Deyou, T.; Atilaw, Y.; Uwamariya, C.; Miah, M.; Said, J.; Ndakala, A.; Akala, H.M.; Herrebout, W:, Trybala, E.; Bergström, T:; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2024, DOI:10.1021/acs.jnatprod.3c01288
Unexpected effect of halogenation on the water solubility of small organic compounds
Zhang, J. Gulyás, K.V.; Li, J.; Ma, M.; Zhou, L.; Wu, L.; Xiong, R.; Erdelyi, M.; Zhu, W.; Xu, Z.
Comput. Biol. Med., 2024, 108209
Exploring the chemical space of orally bioavailable PROTACs
Apprato, G; Poongavanam, G.; Jimenez, D.G.; Atilaw, Y.; Erdelyi, M.; Ermondi, G.; Caron, G.; Kihlberg, J.
Drug Discovery Today 2024, 103917
Is simultaneous binding to DNA and gyrase important for the antibacterial activity of cystobactamids?
Solga, D.; Wieske, L.H.E.; Wilcox, S.; Zeilinger, C.; Jansen-Olliges, L.; Cirnski, K.; Hermann, J.; Müller, R.; Erdelyi, M.; Kirschning, A.
Chem. Eur. J. 2024, e202303796
Fluorinated captopril analogues inhibit metallo-β-lactamases and facilitate structure determination of NDM-1 binding pose
Kondratieva, A.; Palica, K.; Frøhlich, C.; Rolfsnes Hovd, R.; Leiros, H.-K.S.; Erdelyi, M.; Bayer, A.
Eur. J. Med. Chem. 2024, 116140
Halogen Bonds of Halogen(I) Ions─Where Are We and Where to Go?
Wieske, L.H.E.; Erdelyi, M.
J. Am. Chem. Soc. 2024, 146, 3-18
Molecular chameleons in drug discovery
Poongavanam, V.; Wieske, L.H.E.; Peintner, S.; Erdelyi, M.; Kihlberg, J.
Nature Rev. Chem. 2024, 8, 45-60
2023
alpha-Aminophosphonate inhibitors of metallo-ß-lactamases NDM-1 and VIM-2
Palica, K.; Deufel, F.; Skagseth, S.; Di Santo Metzler, P.; Thoma, J.; Andersson Rasmussen, A.; Valkonen, A.; Sunnerhagen, P.; Leiros, H.K.S.; Andersson, H.; Erdelyi, M.
RSC. Med. Chem. 2023, 14, 2277-2300
Do non-coordinating polymers function as host materials for solid polymer electrolytes? The case of PVdF-HFP
Hernández, G.; TianKhoon, L.; Erdelyi, M.; Brandell, D.; Mindemark, J.
J. Mater. Chem. A 2023, 11, 15329-15335
Ensemble determination by NMR data deconvolution
Wieske, L.H.E.; Peintner, S.; Erdelyi, M.
Nature Rev. Chem. 2023, 7, 511-524
Benzo[b]naphtho[2,1-d]furans and 2-Phenylnaphthalenes from Streblus usambarensis
Chepkirui, C.; Adem, F.A.; Rudenko, A.; Gütlin, Y.; Ndakala, A.; Derese, S.; Orthaber, A.; Bourgard, C.; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2023, 86, 1010-1018
1-Phospha-butadienes and 1H-phospholes via alkynylation of acetylenic phosphaalkenes
Shameem, M.A.; Gupta, A.K.; Erdelyi, M.; Orthaber, A.
ChemPlusChem 2023, DOI:10.1002/cplu.202300054
Crotofolane Diterpenoids and Other Constituents Isolated from Croton kilwae
Mahambo, E.T.; Uwamariya, C.; Miah, M.; da Costa Clementino, L.; Salazar Alvarez, L.C.; Di Santo Metzler, G. P.; Trybala, E.; Said, J.; Wieske, L.H.E.; Ward, J.; Rissanen, K.; Munissi, J.J.E.; Costa, F.T.M.; Sunnerhagen, P.; Bergström,T.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2023, 86, 380-389
Macrocyclic Pyrrolizidine Alkaloids and Silphiperfolanol Angelate Esters from Solanecio mannii
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Eur J. Org. Chem. 2023, e202201280
2022
Going Viral: An Investigation into the Chameleonic Behavior or Antiviral Compounds
Wieske, L.H.E.; Atilaw,Y.; Poongavanam,V.; Erdelyi,M.; Kihlberg, J.
Chem. Eur. J. 2022, e202202798
Linker-Dependent Folding Rationalizes PROTAC Cell Permeability
Poongavanam, V.; Atilaw, Y.; Siegel., S.; Giese, A.; Lehmann, L.; Meibom, D.; Erdelyi, M.; Kihlberg, J.
J. Med. Chem. 2022, 65, 13029-13040
Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis
Kalenga, T.M.; Mollel, J.T.; Said, J.; Orthaber, A.; Ward, J.S.; Atilaw, Y.; Umereweneza, D.; Ndoile, M.M.; Munissi, J.J.E.; Rissanen, K.; Trybala, E.; Bergstrom, T.; Nyandoro, S. S.; Erdelyi, M.
J. Nat. Prod. 2022, 85, 2135-2141
Halogen bond activation in gold catalysis
Freyer Jónsson, H.; Sethio, D.; Wolf, J.; Huber, S.M.; Fiksdahl, A.; Erdelyi, M.
ACS Catalysis 2022, 12, 7210-7220
Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors
Papagna, R.; Engelage, E.; Wieske, L.H.E.; Erdelyi, M.; Huber, S.
ChemRxiv. Cambridge: Cambridge Open Engage; 2022, DOI:10.26434/chemrxiv-2022-0xf4t
Do 2-coordinate iodine (I) and silver (I) complexes form Nucleophilic Iodonium Interactions (NIIs) in solution?
Wilcox, S.; Sethio, D.; Ward, J.S.; Frontera, A.; Lindh, R.; Rissanen, K.; Erdelyi, M.
ChemComm 2022, 58, 4977 - 4980
Polyoxygenated cyclohexene derivatives and flavonoids from the leaves of Uvaria pandensis
Maeda, G.; Gilissen, P.J.; Bourgard, C.; van der Wal, J.; Munissi, J.J.E.; Nyandoro, S.S.; Erdelyi, M.
Fitoterapia 2022, 158, 105170
Halogen-bonded halogen(I) ion complexes
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Comprehensive Inorganic Chemistry III, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022, DOI: 10.1016/B978-0-12-823144-9.00043-1
A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones
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NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor
Wieske, L.H.E., Bogaerts, J., Leding, A.A.M., Wilcox, S., Andersson Rasmussen, A., Leszczak, K., Turunen, L., Herrebout, W.E., Hubert, M., Bayer, A., Erdelyi, M.
ACS Med. Chem. Lett. 2022, 13, 257-261
Metallo-β-Lactamase Inhibitor Phosphonamidate Monoesters
Palica, K.; Vorácová, M.; Skagseth, S.; Andersson Rasmussen, A.; Allander, L.; Hubert, M.; Sandegren, L.; Schrøder Leiros, H. K.; Andersson, H. ; Erdelyi, M.
ACS Omega 2022, 7, 4550-4562
Synthesis, Characterization and Computational Evaluation of Bicyclooctadienes Towards Molecular Solar Thermal Energy Storage
Quant, M.; Hillers-Bendtsen, A.E.; Ghasemi, S.; Erdelyi,M.; Wang, Z.; Musherefa Muhammad, L.; Kann, N.; Mikkelsen, K.V.; Moth-Poulsen, K.
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Pushing the limits of characterising a weak halogen bond in solution
Peintner, S.; Erdelyi, M.
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Halogen Bonding: From Fundamentals to Applications
Esterhuysen. C.; Zhu, W.; Erdelyi, M.
ChemPlusChem. 2021, 86, 9, 1229-1230
Oxygenated cyclohexane derivatives from the stem and root barks of Uvaria Pandensis
Maeda, G.; Gilissen, P.J.; Rudenko, A.; van der Wal, J.; Bourgard, C.; Gupta, A.K.; Sunnerhagen, P.; Munissi, J.J.E.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2021, 84, 3080-3089
Antiviral iridoid glycosides from Clerodendrum myricoides
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Fitoterapia 2021, 155, 105055
Are bis(pyridine)iodine(I) complexes applicable for asymmetric halogenation?
von der Heiden, D.; Boróka Németh, F.; Andreasson, M.; Sethio, D.; Pápai, I; Erdelyi, M.
Org. Biomol. Chem. 2021, 19, 8307-8323
The influence of secondary interactions on the [N-I-N]+ halogen bond
Lindblad, S.; Boróka Németh, F.; Földes, T.; von der Heiden, D.; Vang, H.G.; Driscoll, Z.L.; Gonnering, E.R.; Pápai, I.; Bowling, N.; Erdelyi, M.
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Probing halogen bonds by scalar couplings
Jimmink. B.; Sethio, D.; Turunen, L.; von der Heiden, D.; Erdelyi, M.
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Modulating Photoswitch Performance with Halogen, Coordinative and Hydrogen Bonding: A Comparison of Relative Bond Strengths
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Chem. Commun. 2021, 57, 6261-6263
Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
Begnini, F.; Poongavanam, V.; Atilaw, Y.; Erdelyi, M.; Schiesser, S.; Kihlberg, K.
ACS Med. Chem. Lett. 2021, 12, 983-990
Halogen Bonding: an Odd Chemistry?
Turunen, L.; Hansen, J.H.; Erdelyi, M.
Chem. Rec. 2021, 21, 1252-1257
Solution-State Preorganization of Cyclic Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2
Ge, Y.; Zhang, S.; Erdelyi, M.; Voelz, V. A.
J. Chem. Inf. Model. 2021, 61, 2353-2367
Sulfur Oxidation Increases the Rate of HIRE-Type [1.4]Thiazepinone Ring Expansion and Influences the Conformation of a Medium-Sized Heterocyclic Scaffold
Reutskaya, E.; Sapegin, A.; Peinther, S.; Erdelyi, M.; Krasavin, M.
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NMReDATA: Tools and applications
Kuhn, S.; Wieske, L. H. E.; Trevorrow, P.; Schober, D.; Schlörer, N.E.; Nuzillard, J.M.; Kessler, P.; Junker, J.; Herráez, A.; Farés, C.; Erdelyi, M.; Jeannerat, D.
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Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii
Kalenga, T.M.; Ndoile, M.M.; Atilaw, Y.; Munissi, J.J.E.; Gilissen, P.J.; Rudenko, A.; Bourgard, C.; Sunnerhagen, P.; Nyandoro, S.S.; Erdelyi, M.
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Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii
Kalenga, T.M.; Ndoile, M.M.; Atilaw, Y.; Gilissen, P.J.; Munissi, J.J.E.; Rudenko, A.; Bourgard, C.; Sunnerhagen, P.; Nyandoro, S.S.; Erdelyi, M.
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Wieske, L. H. E.; Erdelyi, M.
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Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution
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Turunen, L.; Erdelyi, M.
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Spectroscopy of halogen bonding in solution
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Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum
Umereweneza, D.; Atilaw, Y.; Rudenko, A.; Gütlin; Y. Bourgar, C.; KumarGupta, A.; Orthaber, A.; Muhizi, T.; Sunnerhagen, P.; Erdelyi, M.; Gogoll, A.
Fitoterapia 2021, 149, 104809
Solution conformations shed light on PROTAC cell permeability
Atilaw, Y.; Poongavanam, V.; Svensson Nilsson, C.; Nguyen, D.; Giese, A.; Meibom, D.; Erdelyi, M.; Kihlberg, J.
ACS. Med. Chem. Lett. 2021, 12, 107-114
Antiplasmodial and antileishmanial flavonoids from Mundulea sericea
Chepkirui, C.; Ochieng, P.J.; Sarkar, B.; Hussain, A.; Pal, C.; Yang, L.J.; Coghi, P.; Akkala, H.M.; Derese, S.; Ndakala, A.; Heydenreich, M.; Wong, V.K.W.; Erdelyi, M.; Yenesew, A.
Fitoterapia 2021, 149, 104796
P,N-chelated gold(III) complexes: Structure and reactivity
Reiersølmoen, A.C.; Battaglia, S.; Orthaber, A.; Lindh, R.; Erdelyi, M.; Fiksdahl, A.
Inorg. Chem. 2021, 60, 2847-2855
Predicting the permeability of macrocycles from conformational sampling – limitations of molecular flexibility
Poongavanam, V.; Atilaw, Y.; Ye, S.; Wieske, L.H.E.; Erdelyi, M.; Ermondi, G.; Caron, G.; Kihlberg, J.
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Halogen bonds of iodonium ions: a world dissimilar to silver coordination
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2020
Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts
Sethio, D.; Raggi, G.; Lindh, R.; Erdelyi, M.
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Asymmetric [N-I-N]+ halonium complexes in solution?
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Secoiridoids and Iridoids from Morinda asteroscepa
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Binding of 2-(Triazolylthio)acetamides to Metallo-β-lactamase CcrA Determined with NMR
Andersson, H.; Jarvoll, P.; Yang, S.-K.; Yang, K.-W.; Erdelyi, M.
ACS Omega 2020, 5, 21570–21578
Prenylated Flavonoids from the Roots of Tephrosia rhodesica
Atilaw, Y.; Muiva-Mutisya, L.; Bogaerts, J.; Duffy, S.; Valkonen, A.; Heydenreich, M.; Avery, V. M.; Rissanen, K.; Erdelyi, M.; Yenesew, A. J. Nat. Prod. 2020, 83, 2390–2398
Antibacterial activity of 2-amino-3-cyanopyridine derivatives
Mamedov, I.; Naghiyev, F.; Maharramov, A.; Uwangue, O.; Farewell, A.; Sunnerhagen, P.; Erdelyi, M.
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Symmetry of Three-Center, Four-Electron Bonds
Reiersølmoen, A.C.; Battaglia, S.; Oien-Odegaard, S.; Gupta, A. K.; Fiksdahl, A.; Lindh, R.; Erdelyi, M.
Chem. Sci. 2020, 11, 7979-7990
An alternative approach to the hydrated imidazoline ring expansion (HIRE) of diarene‐fused [1.4]oxazepine
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Antiplasmodial, Antimicrobial and Cytotoxic Activities of Extracts from Selected Medicinal Plants Growing in Tanzania
Begum, S.; Munissi, J.J.E.; Buriyo, A.S.; Makangara, J.; Lucantoni, L.; Avery, V.M.; Erdelyi, M.; Nyandoro, S.S.
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Catalytic Activity of trans-bis(pyridine)gold Complexes
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A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis
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Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs
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Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of Monanthotaxis trichocarpa
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Halogen Bonding in Solution: NMR Spectroscopic Approaches
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Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
Peng, C.; Atilaw, Y.; Wang, J.; Xu, Z.; Poongavanam, V.; Shi, J.; Kihlberg, J.; Zhu, W.; Erdelyi, M.
ACS Omega, 2019, 4, 22245-22250.
Dynamic Chirality in the Mechanism of Action of Allosteric CD36 Modulators of Macrophage-Driven Inflammation
Danelius, E.; Ohm, R. G.; Ahsanullah, A.; Mulumba, M.; Chemtob, H. O.; Erdelyi, M.; Lubell, W.
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The mechanism of Au(III) mediated alkoxycyclisation of a 1,6-enyne
Reiersølmoen, A.C.; Csókás, D.; Pápai, I; Fiksdahl, A, Erdelyi, M.
J. Am. Chem. Soc. 2019, 141, 18221-18229.
A Chemical Biology Approach to Under.standing Molecular Recognition of Lipid II by Nisin(1-12): Synthesis and NMR Ensemble Analysis of Nisin(1-12) and Analogues
Dickman, R.; Danelius, E.; Mitchell, S.; Hansen, F.; Erdelyi, M.; Tabor, A.B. Chem. Eur. J. 2019, 25, 14572-14582.
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A New Benzopyranyl Cadenane Sesquiterpene and Other Antiplasmodial and Cytotoxic Metabolites from Cleistochlamys kirkii
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Halogen Bonding Helicates Encompassing Iodonium Cations
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Angew. Chem. Int. Ed. 2019, 58, 9012-9016
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Carbon's Three-Center,Four-Electron Tetrel Bond, Treated Experimentally
Karim, A.; Schulz, N.; Andersson, A.; Nekoueishahraki, B.; Carlsson, A.-C.C.; Sarabi, D.; Valkonen, A.; Rissanen, K.; Gräfenstein, J.; Keller, S.; Erdelyi, M.
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Crystal structures and cytotoxicity of ent-Kaurane-Type Diterpenoids from Two Aspilia Species
Yaouba, S.; Valkonen, A.; Coghi, P.; Gao, J.; Guantai, E.M.; Derese, S.; Wong, V.C.K.W.; Erdelyi, M.; Yenesew, A.
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Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase
Szalaj, N.; Lu, L.; Benediktsdottir, A.; Zamaratski, E.; Cao, S.; Olanders, G.; Hedgecock, C.; Karlen, A.; Erdelyi, M.; Hughes, D.; Mowbray, S. L.; Brandt, P.
Eur. J. Med. Chem. 2018, 157, 1346-1360
Conformational sampling of macrocyclic drugs in different environments – Can we find the relevant conformations?
Vasanathan, P.; Danelius, E.; Peintner, S.; Alcaraz, L.; Caron, G.; Cummings, M.; Wlodek, S.; Erdelyi, M.; Hawkins, P. C. D.; Ermonda; G.; Kihlberg, J.
ACS Omega 2018, 3, 11742–11757
NMR Determination of the binding constant of ionic species: a caveat
Schulz, N.; Schindler, S.; Huber, S. M.; Erdelyi, M.
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Bioactivities of extracts, debromolaurinterol and fucosterol from macroalgae species
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The Interaction Modes of Haloimidazolium Salts in Solution
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Deyou, T.; Makungu, M.; Heydenreich, M.; Pan, F.; Gruhonjic, A.; Fitzpatrick, P.; Koch, A.s; Derese, S.; Pelletier, J.; Rissanen, K.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2017, 80, 2060-2066.
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Hakkert, B.S.; Gräfenstein, J.; Erdelyi, M. Faraday Discuss. 2017, 203, 333-346.
Three Chalconoids and a Pterocarpene from the Roots of Tephrosia aequilata
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Four flavones with modified prenyl groups from the stem of Tephroisa purpurea subsp. leptostachya
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Two pterocarpans from Millettia dura and Millettia micans
Marco, M., Deyou, T., Gruhonjic, A., Holleran, J., Duffy, S., Heydenreich, M., Firtzpatrick, P. A., Landberg, G., Koch, A., Derese, S., Pelletier, J., Avery, V. M., Erdélyi, M., Abiy Yenesew Phytochem. Let. 2017, 21, 216-210.
Assessing the Ability of Spectroscopic Methods to Determine the Difference in Folding Propensity of Highly Similar beta-Hairpins
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Flavonoids from Erythrina schliebenii
Nyandoro, S.; Munissi, J.; Kombo, M.; Mgina, C.; Pan, F.; Gruhonjic, A.; Fitzpatrick, P.; Lu, Y.; Wang, B.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2017, 80, 377-383.
Photochemically induced aryl azide rearrangement: solution NMR spectroscopic identification of the rearrangement product
Andersson, H.; Grafenstein, J.; Isobe, M.; Erdelyi, M.; Sydnes, M.A. J. Org. Chem. 2017, 82, 1812-1816.
Polyoxygenated Cyclohexenes and Other Constituents of Cleistochlamys kirkii Leaves
Nyandoro, S.S.; Munissi, J.J.E.; Gruhonjic, A.; Duffy, S.; Pan, F.; Puttreddy, R.; Holleran, J.P.; Fitzpatrick, P.A:; Pelletier, J.; Avery, V.M.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2017, 80, 114-125.
2016
Flexibility is Important for Inhibition of the MDM2/p53 Protein-Protein Interaction by Cyclic β-Hairpins
Danelius, E.; Pettersson, M.; Bred, M.; Min, J.; Waddell, M. B.; Guy, R. K.; Grotli, M.; Erdelyi, M. Org. Biomol. Chem. 2016, 14, 10386-10393.
Substituent Effects on the [N–I–N]+ Halogen Bond
Carlsson, A.-C. C.; Mehmeti, K.; Uhrbom, M.; Karim, A.; Bedin, M.; Puttreddy, R.; Kleinmaier, R.; Neverov, A.A.; Nekoueishahraki, B.; Grafenstein, J.; Rissanen, K.; Erdelyi, M. J. Am. Chem. Soc. 2016, 138, 9853-9863 (cover art)
Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei
Abdissa, N.; Pan, F.; Gruhonjic, A.; Grafenstein, J.; Fitzpatrick, P.A.; Landberg, G.; Rissanen, K.; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2016, 79, 2181-2187
Efficient isotope editing of proteins for site directed vibrational spectroscopy
Peuker, S.; Andersson, H.; Gustavsson, E.; Maiti, K.S.; Kania, R.; Karim, A.; Niebling, S.; Pedersen, A.; Erdelyi, M.; Westenhoff, S. J. Am. Chem. Soc. 2016, 138, 2312-2318
Phytoconstituents with Radical Scavenging and Cytotoxic Activities from Diospyros shimbaensis
Aronsson, P.; Munissi, J.J.E.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G.; Nyandoro, S.S.; Erdelyi, M., Diseases. 2016, 4, 3 (doi:10.3390/diseases4010003)
Pterocarpans and isoflavones from the roots of Millettia micans and of Millettia dura
M. Marco, T. Deyou, A. Gruhonjic, J. Holleran, S. Duffy, M. Heydenreich, P. A. Fitzpatrick, G. Landberg, A. Koch, S. Derese, J. Pelletier, V. M. Avery, M Erdélyi, A Yenesew Advances in Drug Discovery and Development 2016, 1, 1-8
2015
Paramagnetic ligand tagging to identify protein binding sites
Brath, U.; Swami, S.I.; Veiga, A.X.; Tung, C.-C.; Van Petegem, F.; Erdelyi, M., J. Am. Chem Soc. 2015, 137, 11391-11398
Solvent effects on nitrogen chemical shifts
Andersson, H.; Carlsson, A.C.-C.; Nekouesihahraki, B.; Brath, U.; Erdelyi, M., Annu. Rep. NMR Spectrosc. 2015, 86, 73-210
The impact of interchain hydrogen bonding on ß-hairpin stability is readily predicted by molecular dynamics simulation
Niebling, S.; Danelius, E.; Brath, U.; Westenhoff, S.; Erdelyi, M. Peptide Science, 2015, 104, 703-706.
Counterion influence on the N-I-N halogen bond
Bedin, M.; Karim, A.; Reitti, M.; Carlsson, A.-C.C., Topic, F.; Cetina, M.; Pan, F.; Havel, V.; Al-Ameri, F.; Sindelar, V.; Rissanen, K.; Gräfenstein, J.; Erdelyi, M. Chem. Sci. 2015, 6, 3746-3756
Halogen bonding in solution
Carlsson, A.-C.C.; Veiga, A.X.; Erdelyi, M. Top. Curr. Chem. 2015, 359, 49-76
Halogen bond symmetry: the N-X-N bond
Hakkert, S. B.; Erdelyi, M. J. Phys. Org. Chem. 2015, 28, 226-233
Rotenoids, Flavonoids, and Chalcones from the Roots of Millettia usaramensis
Deyou, T.; Gumula, I.; Pang, F.; Gruhonjic, A.; Mumo, M.; Holleran, J.; Duffy, S.; Fitzpatrick, P.A.; Heydenreich, M.; Landberg, G.; Derese, S.; Avery, V.; Rissanen, K.; Erdelyi, M.; Yenesew, A. J. Nat. Prod. 2015, 78, 2932-2939
Selenium Accumulating Leafy Vegetables are Potential Source of Functional Foods
Mabeyo, P.E.; Manoko, M.L.K.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G.; Erdélyi, M.; Nyandoro, S.S. Int. J. Food. Sci. 2015, 549676
Antiplasmodial and cytotoxic activities of the constituents of Turraea robusta and Turraea nilotica
Irungu, B.N.; Adipo, N.; Orwa, J.A.; Kimani, F.; Heydenreich, M.; Midiwo, J. O.; Björemark, P.M.; Håkansson, M.; Yenesew, A.; Erdelyi, M. J. Ethnopharm, 2015, 174, 419-425.
N-cynnamoyltetraketide derivatives from the leaves of Toussaintia orientalis
Nyandoro, S.; Ndanu, J.; Munissi, J.; Gruhonjic, A.; Fitzpatrick, P.; Landberg, G.; Yu, L.; Bin, W.; Fangfang, P.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2015, 78, 2045-2050.
Intramolecular halogen bonding in solution: 15N, 13C, and 19F NMR studies of temperature and solvent effects
Thorson, R.A.; Woller, G.R.; Driscoll, Z.L.; Geiger, B.E.; Moss, C.A.; Schlapper, A.L.; Speetzen, E.D.; Bosch, E.; Erdelyi, M.; Bowling, N.P. Eur. J. Org. Chem. 2015, 1685-1695
2014
A big hello to halogen bonding
Erdelyi, M. Nature Chemistry 2014, 6, 762-764.
The nature of [N-Cl-N]+ and [N-F-N]+ halogen bonds in solution
Karim, A.; Reitti, M.; Carlsson, A.-C.C.; Gräfenstein, J.; Erdelyi, M. Chem. Sci. 2014, 5, 3226-3233
Mapping the sevoflurane-binding sites of calmodulin
Brath, U.; Lau, K.; Van Petegem, F.; Erdelyi, M. Pharma. Res. Per. 2014, 2, e00025 (DOI: 10.1002/prp2.25)
Flemingins G–O, Cytotoxic and Antioxidant Constituents of the Leaves of Flemingia grahamiana
Gumula, I.; Alao, J.P.; Ndiege, I.O.; Sunnerhagen, P.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2014, 77, 2060-2067.
Constituents of the roots and leaves of Ekebergia capensis and their potential antiplasmodial and cytotoxic activities
Irungu, B.N.; Orwa, J.A.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G; Kimani, F.; Midiwo, J.; Erdelyi, M.; Yenesew, A. Molecules 2014, 19, 14235-14246.
Cytotoxic Quinones from the roots of Aloe dawei
Abdissa, N.; Induli, M.; Fitzpatrick, P.; Alao, J. P.; Sunnerhagen, P.; Landberg, G.; Yenesew, A.; Erdelyi, M. Molecules 2014, 19, 3264-3273.
2013
Insight into-beta-hairpin stability: Interstrand Hydrogen Bonding
Danelius, E.; Brath, U.; Erdelyi, M. Synlett, 2013, 24, 2407-2410.
N-arylation of protected azamacrocycles
Veiga, A. X.; Arenz, S.; Erdelyi, M. Synthesis 2013, 45, 777-784.
Solvent Effects on Halogen Bond Symmetry
Carlsson, A.-C.C., Uhrbom, M., Karim, A., Brath, U., Gräfenstein, J., Erdelyi, M. CrystEngComm., 2013, 15, 3087-3092. (Invited artcile to the special issue on Halogen Bonding)
Solvent Effects on 15N NMR Coordinations Shifts
Kleinmaier, R.; Arenz, S.; Karim, A.; Carlsson, A.C.C.; Erdelyi, M. Magn. Reson. Chem., 2013, 51, 46-53.
Anthraquinones of the roots of Pentas micrantha
Endale, M.; Ekberg, A; Alao, J. P.; Akala, H.; Ndaka, A.; Sunnerhagen, P.; Erdelyi, M.; Yenesew, A. Molecules 2013, 18,
311-321. (Invited artcile to the special issue on Plant Natural Products against Human Parasites)
2012
Symmetric Halogen Bonding is Preferred in Solution
Carlsson, A.-C.C.; Gräfenstein, J.; Budnjo, A.; Bergquist, J.; Karim, A.; Kleinmaier, R.; Brath, U.; Erdelyi, M. J. Am. Chem. Soc. 2012, 134, 5706-5715.
Halogen Bonding in Solution
Erdelyi, M. Chem. Soc. Rev. 2012, 41, 3547-3557.
Symmetry of [N-X-N]+ Halogen Bonds in Solution
Carlsson, A.-C.C; Gräfenstein, J.; Laurila, J. L.; Bergquist, J.; Erdelyi, M. Chem Commun., 2012, 48, 1458-1460.
(Invited article, Emerging Investigators issue)
Proline Mediated Formation of Novel Chroman-4-one Tetrahydropyrimidines
Friden-Saxin, M.; Seifert, T.; Hansen L.K.; Grotli, M.; Erdelyi, M.; Luthman, K. Tetrahedron 2012, 68, 7035-7040.
Busseihydroquinones A-D from the Roots of Pentas bussei
Endale, M.; Ekberg, A; Akala, H.; Alao, J. P.; Sunnerhagen, P.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2012,
75, 1299-1304.
Antiplasmodial quionoes from Pentas longiflora and Pentas lanceolata
Endale, M.; Alao, J.P.; Akala, H. M.; Rono, N. K.; Eyase, F. L.; Derese, S.; Ndakala, A.; Mbugua, M.; Walsh, D.S.;
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Akbaba, S.; Steinke, T.; Vogel, L.; Engelage, E.; Erdelyi, M.; Huber, S.M.
Chem. Eur. J. 2024, e202400608
Antiviral Rotenoids and Isoflavones Isolated from Millettia oblata ssp. teitensis
Kignda, I.; Bogaerts, J.; Wieske, L.H.E.; Deyou, T.; Atilaw, Y.; Uwamariya, C.; Miah, M.; Said, J.; Ndakala, A.; Akala, H.M.; Herrebout, W:, Trybala, E.; Bergström, T:; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2024, DOI:10.1021/acs.jnatprod.3c01288
Unexpected effect of halogenation on the water solubility of small organic compounds
Zhang, J. Gulyás, K.V.; Li, J.; Ma, M.; Zhou, L.; Wu, L.; Xiong, R.; Erdelyi, M.; Zhu, W.; Xu, Z.
Comput. Biol. Med., 2024, 108209
Exploring the chemical space of orally bioavailable PROTACs
Apprato, G; Poongavanam, G.; Jimenez, D.G.; Atilaw, Y.; Erdelyi, M.; Ermondi, G.; Caron, G.; Kihlberg, J.
Drug Discovery Today 2024, 103917
Is simultaneous binding to DNA and gyrase important for the antibacterial activity of cystobactamids?
Solga, D.; Wieske, L.H.E.; Wilcox, S.; Zeilinger, C.; Jansen-Olliges, L.; Cirnski, K.; Hermann, J.; Müller, R.; Erdelyi, M.; Kirschning, A.
Chem. Eur. J. 2024, e202303796
Fluorinated captopril analogues inhibit metallo-β-lactamases and facilitate structure determination of NDM-1 binding pose
Kondratieva, A.; Palica, K.; Frøhlich, C.; Rolfsnes Hovd, R.; Leiros, H.-K.S.; Erdelyi, M.; Bayer, A.
Eur. J. Med. Chem. 2024, 116140
Halogen Bonds of Halogen(I) Ions─Where Are We and Where to Go?
Wieske, L.H.E.; Erdelyi, M.
J. Am. Chem. Soc. 2024, 146, 3-18
Molecular chameleons in drug discovery
Poongavanam, V.; Wieske, L.H.E.; Peintner, S.; Erdelyi, M.; Kihlberg, J.
Nature Rev. Chem. 2024, 8, 45-60
2023
alpha-Aminophosphonate inhibitors of metallo-ß-lactamases NDM-1 and VIM-2
Palica, K.; Deufel, F.; Skagseth, S.; Di Santo Metzler, P.; Thoma, J.; Andersson Rasmussen, A.; Valkonen, A.; Sunnerhagen, P.; Leiros, H.K.S.; Andersson, H.; Erdelyi, M.
RSC. Med. Chem. 2023, 14, 2277-2300
Do non-coordinating polymers function as host materials for solid polymer electrolytes? The case of PVdF-HFP
Hernández, G.; TianKhoon, L.; Erdelyi, M.; Brandell, D.; Mindemark, J.
J. Mater. Chem. A 2023, 11, 15329-15335
Ensemble determination by NMR data deconvolution
Wieske, L.H.E.; Peintner, S.; Erdelyi, M.
Nature Rev. Chem. 2023, 7, 511-524
Benzo[b]naphtho[2,1-d]furans and 2-Phenylnaphthalenes from Streblus usambarensis
Chepkirui, C.; Adem, F.A.; Rudenko, A.; Gütlin, Y.; Ndakala, A.; Derese, S.; Orthaber, A.; Bourgard, C.; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2023, 86, 1010-1018
1-Phospha-butadienes and 1H-phospholes via alkynylation of acetylenic phosphaalkenes
Shameem, M.A.; Gupta, A.K.; Erdelyi, M.; Orthaber, A.
ChemPlusChem 2023, DOI:10.1002/cplu.202300054
Crotofolane Diterpenoids and Other Constituents Isolated from Croton kilwae
Mahambo, E.T.; Uwamariya, C.; Miah, M.; da Costa Clementino, L.; Salazar Alvarez, L.C.; Di Santo Metzler, G. P.; Trybala, E.; Said, J.; Wieske, L.H.E.; Ward, J.; Rissanen, K.; Munissi, J.J.E.; Costa, F.T.M.; Sunnerhagen, P.; Bergström,T.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2023, 86, 380-389
Macrocyclic Pyrrolizidine Alkaloids and Silphiperfolanol Angelate Esters from Solanecio mannii
Umereweneza, D.; Atilaw, Y.; Peintner, S.; Rudenko, A.; Bourgard, C.; Xiong, R.; Muhizi, T.; Sunnerhagen, P.; Gogoll, A.; Erdelyi, M.
Eur J. Org. Chem. 2023, e202201280
2022
Going Viral: An Investigation into the Chameleonic Behavior or Antiviral Compounds
Wieske, L.H.E.; Atilaw,Y.; Poongavanam,V.; Erdelyi,M.; Kihlberg, J.
Chem. Eur. J. 2022, e202202798
Linker-Dependent Folding Rationalizes PROTAC Cell Permeability
Poongavanam, V.; Atilaw, Y.; Siegel., S.; Giese, A.; Lehmann, L.; Meibom, D.; Erdelyi, M.; Kihlberg, J.
J. Med. Chem. 2022, 65, 13029-13040
Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis
Kalenga, T.M.; Mollel, J.T.; Said, J.; Orthaber, A.; Ward, J.S.; Atilaw, Y.; Umereweneza, D.; Ndoile, M.M.; Munissi, J.J.E.; Rissanen, K.; Trybala, E.; Bergstrom, T.; Nyandoro, S. S.; Erdelyi, M.
J. Nat. Prod. 2022, 85, 2135-2141
Halogen bond activation in gold catalysis
Freyer Jónsson, H.; Sethio, D.; Wolf, J.; Huber, S.M.; Fiksdahl, A.; Erdelyi, M.
ACS Catalysis 2022, 12, 7210-7220
Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors
Papagna, R.; Engelage, E.; Wieske, L.H.E.; Erdelyi, M.; Huber, S.
ChemRxiv. Cambridge: Cambridge Open Engage; 2022, DOI:10.26434/chemrxiv-2022-0xf4t
Do 2-coordinate iodine (I) and silver (I) complexes form Nucleophilic Iodonium Interactions (NIIs) in solution?
Wilcox, S.; Sethio, D.; Ward, J.S.; Frontera, A.; Lindh, R.; Rissanen, K.; Erdelyi, M.
ChemComm 2022, 58, 4977 - 4980
Polyoxygenated cyclohexene derivatives and flavonoids from the leaves of Uvaria pandensis
Maeda, G.; Gilissen, P.J.; Bourgard, C.; van der Wal, J.; Munissi, J.J.E.; Nyandoro, S.S.; Erdelyi, M.
Fitoterapia 2022, 158, 105170
Halogen-bonded halogen(I) ion complexes
Ward, J.S.; Truong, K.-N.; Erdelyi, M.; Rissanen, K.
Comprehensive Inorganic Chemistry III, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2022, DOI: 10.1016/B978-0-12-823144-9.00043-1
A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones
Chepkirui, C.; Bourgard, C.; Gilissen, P.J.; Ndakala, A.; Derese, S.; Gütlin, Y.; Erdelyi, M.; Yenesew, A.
Fitoterapia 2022, 158, 105166
NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor
Wieske, L.H.E., Bogaerts, J., Leding, A.A.M., Wilcox, S., Andersson Rasmussen, A., Leszczak, K., Turunen, L., Herrebout, W.E., Hubert, M., Bayer, A., Erdelyi, M.
ACS Med. Chem. Lett. 2022, 13, 257-261
Metallo-β-Lactamase Inhibitor Phosphonamidate Monoesters
Palica, K.; Vorácová, M.; Skagseth, S.; Andersson Rasmussen, A.; Allander, L.; Hubert, M.; Sandegren, L.; Schrøder Leiros, H. K.; Andersson, H. ; Erdelyi, M.
ACS Omega 2022, 7, 4550-4562
Synthesis, Characterization and Computational Evaluation of Bicyclooctadienes Towards Molecular Solar Thermal Energy Storage
Quant, M.; Hillers-Bendtsen, A.E.; Ghasemi, S.; Erdelyi,M.; Wang, Z.; Musherefa Muhammad, L.; Kann, N.; Mikkelsen, K.V.; Moth-Poulsen, K.
Chem. Sci. 2022, 13, 834-841
Pushing the limits of characterising a weak halogen bond in solution
Peintner, S.; Erdelyi, M.
Chem. Eur J. 2022, 28, e202103559.
2021
Halogen Bonding: From Fundamentals to Applications
Esterhuysen. C.; Zhu, W.; Erdelyi, M.
ChemPlusChem. 2021, 86, 9, 1229-1230
Oxygenated cyclohexane derivatives from the stem and root barks of Uvaria Pandensis
Maeda, G.; Gilissen, P.J.; Rudenko, A.; van der Wal, J.; Bourgard, C.; Gupta, A.K.; Sunnerhagen, P.; Munissi, J.J.E.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2021, 84, 3080-3089
Antiviral iridoid glycosides from Clerodendrum myricoides
Umereweneza, D.; Molel, J.T.; Said, J.; Atilaw, Y.; Muhizi, T.; Trybala, E.; Bergström, T.; Gogoll, A.; Erdelyi, M.
Fitoterapia 2021, 155, 105055
Are bis(pyridine)iodine(I) complexes applicable for asymmetric halogenation?
von der Heiden, D.; Boróka Németh, F.; Andreasson, M.; Sethio, D.; Pápai, I; Erdelyi, M.
Org. Biomol. Chem. 2021, 19, 8307-8323
The influence of secondary interactions on the [N-I-N]+ halogen bond
Lindblad, S.; Boróka Németh, F.; Földes, T.; von der Heiden, D.; Vang, H.G.; Driscoll, Z.L.; Gonnering, E.R.; Pápai, I.; Bowling, N.; Erdelyi, M.
Chem. Eur. J. 2021, 27, 13748-13756
Probing halogen bonds by scalar couplings
Jimmink. B.; Sethio, D.; Turunen, L.; von der Heiden, D.; Erdelyi, M.
J. Am. Chem. Soc. 2021,143, 10695-10699
Modulating Photoswitch Performance with Halogen, Coordinative and Hydrogen Bonding: A Comparison of Relative Bond Strengths
Lindblad, S..; Sethio, D.; Berryman, O.; Erdelyi, M.
Chem. Commun. 2021, 57, 6261-6263
Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
Begnini, F.; Poongavanam, V.; Atilaw, Y.; Erdelyi, M.; Schiesser, S.; Kihlberg, K.
ACS Med. Chem. Lett. 2021, 12, 983-990
Halogen Bonding: an Odd Chemistry?
Turunen, L.; Hansen, J.H.; Erdelyi, M.
Chem. Rec. 2021, 21, 1252-1257
Solution-State Preorganization of Cyclic Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2
Ge, Y.; Zhang, S.; Erdelyi, M.; Voelz, V. A.
J. Chem. Inf. Model. 2021, 61, 2353-2367
Sulfur Oxidation Increases the Rate of HIRE-Type [1.4]Thiazepinone Ring Expansion and Influences the Conformation of a Medium-Sized Heterocyclic Scaffold
Reutskaya, E.; Sapegin, A.; Peinther, S.; Erdelyi, M.; Krasavin, M.
J. Org. Chem. 2021, 86, 5778-5791
NMReDATA: Tools and applications
Kuhn, S.; Wieske, L. H. E.; Trevorrow, P.; Schober, D.; Schlörer, N.E.; Nuzillard, J.M.; Kessler, P.; Junker, J.; Herráez, A.; Farés, C.; Erdelyi, M.; Jeannerat, D.
Magn. Res. Chem. 2021, 59, 792-803
Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii
Kalenga, T.M.; Ndoile, M.M.; Atilaw, Y.; Munissi, J.J.E.; Gilissen, P.J.; Rudenko, A.; Bourgard, C.; Sunnerhagen, P.; Nyandoro, S.S.; Erdelyi, M.
Fitoterapia 2021, 151, 104857
Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii
Kalenga, T.M.; Ndoile, M.M.; Atilaw, Y.; Gilissen, P.J.; Munissi, J.J.E.; Rudenko, A.; Bourgard, C.; Sunnerhagen, P.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2021, 84, 364-372
NUS for NOESY? A case study on spiramycin
Wieske, L. H. E.; Erdelyi, M.
Magn. Res. Chem. 2021, 59, 723-737
Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution
Bogaerts, J.; Atilaw, Y.; Peintner. S.; Aerts, R.; Kihlberg, J.; Johannessen, C.; Erdelyi, M.
RSC. Adv. 2021, 11, 4200-4208.
The three-center halogen bond
Turunen, L.; Erdelyi, M.
In Halogen Bonding in Solution, Ed. Huber, S., Wiley VCH, Weinheim, Germany, 2021, pp 121-151.
Spectroscopy of halogen bonding in solution
Wilcox, S.; Herrebout, W.; Erdelyi, M.
In Halogen Bonding in Solution, Ed. Huber, S., Wiley VCH, Weinheim, Germany, 2021, pp 153-194.
Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum
Umereweneza, D.; Atilaw, Y.; Rudenko, A.; Gütlin; Y. Bourgar, C.; KumarGupta, A.; Orthaber, A.; Muhizi, T.; Sunnerhagen, P.; Erdelyi, M.; Gogoll, A.
Fitoterapia 2021, 149, 104809
Solution conformations shed light on PROTAC cell permeability
Atilaw, Y.; Poongavanam, V.; Svensson Nilsson, C.; Nguyen, D.; Giese, A.; Meibom, D.; Erdelyi, M.; Kihlberg, J.
ACS. Med. Chem. Lett. 2021, 12, 107-114
Antiplasmodial and antileishmanial flavonoids from Mundulea sericea
Chepkirui, C.; Ochieng, P.J.; Sarkar, B.; Hussain, A.; Pal, C.; Yang, L.J.; Coghi, P.; Akkala, H.M.; Derese, S.; Ndakala, A.; Heydenreich, M.; Wong, V.K.W.; Erdelyi, M.; Yenesew, A.
Fitoterapia 2021, 149, 104796
P,N-chelated gold(III) complexes: Structure and reactivity
Reiersølmoen, A.C.; Battaglia, S.; Orthaber, A.; Lindh, R.; Erdelyi, M.; Fiksdahl, A.
Inorg. Chem. 2021, 60, 2847-2855
Predicting the permeability of macrocycles from conformational sampling – limitations of molecular flexibility
Poongavanam, V.; Atilaw, Y.; Ye, S.; Wieske, L.H.E.; Erdelyi, M.; Ermondi, G.; Caron, G.; Kihlberg, J.
J. Pharm. Sci. 2021, 110, 301-313
Halogen bonds of iodonium ions: a world dissimilar to silver coordination
Turunen, L.; Boróka Németh, F.; Decato, D.A.; Pápai, I.; Berryman, B.O.; Erdelyi, M.
Bull. Chem. Soc. Jpn. 2021, 94, 191-196
2020
Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts
Sethio, D.; Raggi, G.; Lindh, R.; Erdelyi, M.
J. Chem. Theory Comput. 2020, 16, 7690-7701
Asymmetric [N-I-N]+ halonium complexes in solution?
von der Heiden, D.; Rissanen, K.; Erdelyi, M.
Chem. Commun. 2020, 56, 14431 -14434
Secoiridoids and Iridoids from Morinda asteroscepa
Zandi, L.; Makungu, M.; Munissi, J.J.E.; Duffy, S.; Puttreddy, R.; von der Heiden, D.; Rissanen, K.; Avery, V.M.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2020, 8, 2641–2646
Binding of 2-(Triazolylthio)acetamides to Metallo-β-lactamase CcrA Determined with NMR
Andersson, H.; Jarvoll, P.; Yang, S.-K.; Yang, K.-W.; Erdelyi, M.
ACS Omega 2020, 5, 21570–21578
Prenylated Flavonoids from the Roots of Tephrosia rhodesica
Atilaw, Y.; Muiva-Mutisya, L.; Bogaerts, J.; Duffy, S.; Valkonen, A.; Heydenreich, M.; Avery, V. M.; Rissanen, K.; Erdelyi, M.; Yenesew, A. J. Nat. Prod. 2020, 83, 2390–2398
Antibacterial activity of 2-amino-3-cyanopyridine derivatives
Mamedov, I.; Naghiyev, F.; Maharramov, A.; Uwangue, O.; Farewell, A.; Sunnerhagen, P.; Erdelyi, M.
Mendeleev Commun. 2020, 30, 498-499.
O–I–O Halogen Bond of Halonium Ions
Lindblad, S.; Boróka Németh, F.; Földes, T.; Vanderkooy, A.; Pápai, I.; Erdelyi,M.
Chem. Commun. 2020, 56, 9671-9674
Symmetry of Three-Center, Four-Electron Bonds
Reiersølmoen, A.C.; Battaglia, S.; Oien-Odegaard, S.; Gupta, A. K.; Fiksdahl, A.; Lindh, R.; Erdelyi, M.
Chem. Sci. 2020, 11, 7979-7990
An alternative approach to the hydrated imidazoline ring expansion (HIRE) of diarene‐fused [1.4]oxazepine
Grintsevich, S.; Sapegin, A.; Reutskaya, E.; Peintner, S.; Erdelyi, M.; Krasavin, M.
Eur. J. Org. Chem. 2020, 35, 5664–5676
Antiplasmodial, Antimicrobial and Cytotoxic Activities of Extracts from Selected Medicinal Plants Growing in Tanzania
Begum, S.; Munissi, J.J.E.; Buriyo, A.S.; Makangara, J.; Lucantoni, L.; Avery, V.M.; Erdelyi, M.; Nyandoro, S.S.
J. Biol. Act. Nat. Prod. Nature 2020, 10, 165-176.
Halogen Bonds of Halonium Ions
Turunen, L; Erdelyi, M.
Chem. Soc. Rev. 2020, 49, 2688-2700
Catalytic Activity of trans-bis(pyridine)gold Complexes
Reiersølmoen, A.C.; Csókás, D.; Oien-Odegaard, S.; Vanderkooy, A.; Gupta, A.K.; Carlsson, A.-C. C.; Orthaber, A.; Fiksdahl, A.; Pápai, I; Erdelyi, M.
J. Am. Chem. Soc. 2020, 142, 6439-6446.
A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis
Maeda, G.; Munissi, J.J.E:; Lindblad, S.; Duffy, S.; Pelletier, J.; Avery, V. M:; Nyandoro, S. S:; Erdelyi, M.
J. Nat. Prod. 2020, 83, 316-322.
Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs
Danelius, E.; Poongavanam, V.; Peintner, S.; Wieske, H.; Erdelyi, M.; Kihlberg, J.
Chem. Eur. J. 2020, 26, 5231-5244
Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of Monanthotaxis trichocarpa
Maeda, G.; van der Wal, J.; Gupta, A.K.; Munissi, J.J.E.; Orthaber, A.; Sunnerhagen, P.; Nyandoro, S.S.; Erdelyi, M.
J. Nat. Prod. 2020, 83, 210-215.
Halogen Bonding in Solution: NMR Spectroscopic Approaches
von der Heiden, D.; Vanderkooy, A.; Erdelyi, M.
Coord. Chem. Rev. 2020, 407, 213147
2019
Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
Peng, C.; Atilaw, Y.; Wang, J.; Xu, Z.; Poongavanam, V.; Shi, J.; Kihlberg, J.; Zhu, W.; Erdelyi, M.
ACS Omega, 2019, 4, 22245-22250.
Dynamic Chirality in the Mechanism of Action of Allosteric CD36 Modulators of Macrophage-Driven Inflammation
Danelius, E.; Ohm, R. G.; Ahsanullah, A.; Mulumba, M.; Chemtob, H. O.; Erdelyi, M.; Lubell, W.
J. Med. Chem. 2019, 62, 111071- 11079.
The mechanism of Au(III) mediated alkoxycyclisation of a 1,6-enyne
Reiersølmoen, A.C.; Csókás, D.; Pápai, I; Fiksdahl, A, Erdelyi, M.
J. Am. Chem. Soc. 2019, 141, 18221-18229.
A Chemical Biology Approach to Under.standing Molecular Recognition of Lipid II by Nisin(1-12): Synthesis and NMR Ensemble Analysis of Nisin(1-12) and Analogues
Dickman, R.; Danelius, E.; Mitchell, S.; Hansen, F.; Erdelyi, M.; Tabor, A.B. Chem. Eur. J. 2019, 25, 14572-14582.
(Journal cover art)
A New Benzopyranyl Cadenane Sesquiterpene and Other Antiplasmodial and Cytotoxic Metabolites from Cleistochlamys kirkii
Nyandoro, S.S.; Maeda, G.; Munissi, J.J.E.; Gruhonjic, A.; Fitzpatrick, P.A.; Lindblad, S.; Duffy, S.; Pelletier, J.; Pan, F.; Puttreddy, R.; Avery, V.M.; Erdelyi, M. Molecules 2019, 24, 2746
Halogen Bonding Helicates Encompassing Iodonium Cations
Vanderkooy, A.; Gupta, A.K.; Földes, T.; Lindblad, S.; Orthaber, A.; Pápai, I.; Erdelyi, M.
Angew. Chem. Int. Ed. 2019, 58, 9012-9016
2018
Carbon's Three-Center,Four-Electron Tetrel Bond, Treated Experimentally
Karim, A.; Schulz, N.; Andersson, A.; Nekoueishahraki, B.; Carlsson, A.-C.C.; Sarabi, D.; Valkonen, A.; Rissanen, K.; Gräfenstein, J.; Keller, S.; Erdelyi, M.
J. Am. Chem. Soc. 2018, 140, 17571-17579
Halogen Bond Asymmetry in Solution
Lindblad, S.; Mehmeti, K.; Veiga, A. X.; Nekoueishahraki, B.; Gräfenstein, J.; Erdelyi, M.
J. Am Chem. Soc. 2018, 140, 13503-13513.
Crystal structures and cytotoxicity of ent-Kaurane-Type Diterpenoids from Two Aspilia Species
Yaouba, S.; Valkonen, A.; Coghi, P.; Gao, J.; Guantai, E.M.; Derese, S.; Wong, V.C.K.W.; Erdelyi, M.; Yenesew, A.
Molecules 2018, 23, 3199.
Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase
Szalaj, N.; Lu, L.; Benediktsdottir, A.; Zamaratski, E.; Cao, S.; Olanders, G.; Hedgecock, C.; Karlen, A.; Erdelyi, M.; Hughes, D.; Mowbray, S. L.; Brandt, P.
Eur. J. Med. Chem. 2018, 157, 1346-1360
Conformational sampling of macrocyclic drugs in different environments – Can we find the relevant conformations?
Vasanathan, P.; Danelius, E.; Peintner, S.; Alcaraz, L.; Caron, G.; Cummings, M.; Wlodek, S.; Erdelyi, M.; Hawkins, P. C. D.; Ermonda; G.; Kihlberg, J.
ACS Omega 2018, 3, 11742–11757
NMR Determination of the binding constant of ionic species: a caveat
Schulz, N.; Schindler, S.; Huber, S. M.; Erdelyi, M.
J. Org. Chem. 2018, 83, 10881–10886
Bioactivities of extracts, debromolaurinterol and fucosterol from macroalgae species
Begum, S.; Nyandoro, S.; Buriyo, A.; Makangara, J.; Munissi, J.; Duffy, S.; Avery, V.; Erdelyi, M.
Tanzanian J. Sci. 2018, 44, 104-116
The Interaction Modes of Haloimidazolium Salts in Solution
Schulz, N.; Sokkar, P.; Engelage, E.; Schindler, S.; Erdelyi, M.; Sanchez-Garcia, E. Huber, S.M.
Chem. Eur. J. 2018, 24, 3464-3473.
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.
Pupier, Mario et al.
Magn. Res. Chem. 2018, 56, 703-715
2017
Isofalvones and Rotenoides from the leaves of Millettia oblata ssp teitensis
Deyou, T.; Makungu, M.; Heydenreich, M.; Pan, F.; Gruhonjic, A.; Fitzpatrick, P.; Koch, A.s; Derese, S.; Pelletier, J.; Rissanen, K.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2017, 80, 2060-2066.
Halogen bonding: a powerful tool for modulation of peptide conformation
Danelius, E.; Andersson, H.; Jarvoll, P.; Lood, K.; Gräfenstein, J.; Erdelyi, M. Biochemistry 2017, 56, 3265-3272.
Application of the halogen bond in protein systems
Erdelyi, M. Biochemistry 2017, 56, 2759-1761.
The 15N NMR chemical shift in the characterization of weak halogen bonding in solution
Hakkert, B.S.; Gräfenstein, J.; Erdelyi, M. Faraday Discuss. 2017, 203, 333-346.
Three Chalconoids and a Pterocarpene from the Roots of Tephrosia aequilata
Atilaw, Y.; Duffy, S.; Meydenreich, M.; Muiva-Mutisya, L.; Avery, V. M.; Erdelyi, M.; Yenesew, A. Molecules 2017, 22, 318.
Four flavones with modified prenyl groups from the stem of Tephroisa purpurea subsp. leptostachya
Atilaw, Y.; Muiva-Mutisya, L.; Ndakala, A.; Akala, H.M.; Yeda, R.; Wu, Y.; Coghi, P.; Wong, V.K.W.; Erdelyi, M.; Yenesew. A. Molecules 2017, 22, 1514
Two pterocarpans from Millettia dura and Millettia micans
Marco, M., Deyou, T., Gruhonjic, A., Holleran, J., Duffy, S., Heydenreich, M., Firtzpatrick, P. A., Landberg, G., Koch, A., Derese, S., Pelletier, J., Avery, V. M., Erdélyi, M., Abiy Yenesew Phytochem. Let. 2017, 21, 216-210.
Assessing the Ability of Spectroscopic Methods to Determine the Difference in Folding Propensity of Highly Similar beta-Hairpins
Andersson, H.; Danelius, E.; Jarvoll, P.; Niebling, S.; Hughes, A.; Westenhoff, S.; Brath, U.; Erdelyi, M. ACS Omega 2017, 2, 508-516.
Flavonoids from Erythrina schliebenii
Nyandoro, S.; Munissi, J.; Kombo, M.; Mgina, C.; Pan, F.; Gruhonjic, A.; Fitzpatrick, P.; Lu, Y.; Wang, B.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2017, 80, 377-383.
Photochemically induced aryl azide rearrangement: solution NMR spectroscopic identification of the rearrangement product
Andersson, H.; Grafenstein, J.; Isobe, M.; Erdelyi, M.; Sydnes, M.A. J. Org. Chem. 2017, 82, 1812-1816.
Polyoxygenated Cyclohexenes and Other Constituents of Cleistochlamys kirkii Leaves
Nyandoro, S.S.; Munissi, J.J.E.; Gruhonjic, A.; Duffy, S.; Pan, F.; Puttreddy, R.; Holleran, J.P.; Fitzpatrick, P.A:; Pelletier, J.; Avery, V.M.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2017, 80, 114-125.
2016
Flexibility is Important for Inhibition of the MDM2/p53 Protein-Protein Interaction by Cyclic β-Hairpins
Danelius, E.; Pettersson, M.; Bred, M.; Min, J.; Waddell, M. B.; Guy, R. K.; Grotli, M.; Erdelyi, M. Org. Biomol. Chem. 2016, 14, 10386-10393.
Substituent Effects on the [N–I–N]+ Halogen Bond
Carlsson, A.-C. C.; Mehmeti, K.; Uhrbom, M.; Karim, A.; Bedin, M.; Puttreddy, R.; Kleinmaier, R.; Neverov, A.A.; Nekoueishahraki, B.; Grafenstein, J.; Rissanen, K.; Erdelyi, M. J. Am. Chem. Soc. 2016, 138, 9853-9863 (cover art)
Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei
Abdissa, N.; Pan, F.; Gruhonjic, A.; Grafenstein, J.; Fitzpatrick, P.A.; Landberg, G.; Rissanen, K.; Yenesew, A.; Erdelyi, M.
J. Nat. Prod. 2016, 79, 2181-2187
Efficient isotope editing of proteins for site directed vibrational spectroscopy
Peuker, S.; Andersson, H.; Gustavsson, E.; Maiti, K.S.; Kania, R.; Karim, A.; Niebling, S.; Pedersen, A.; Erdelyi, M.; Westenhoff, S. J. Am. Chem. Soc. 2016, 138, 2312-2318
Phytoconstituents with Radical Scavenging and Cytotoxic Activities from Diospyros shimbaensis
Aronsson, P.; Munissi, J.J.E.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G.; Nyandoro, S.S.; Erdelyi, M., Diseases. 2016, 4, 3 (doi:10.3390/diseases4010003)
Pterocarpans and isoflavones from the roots of Millettia micans and of Millettia dura
M. Marco, T. Deyou, A. Gruhonjic, J. Holleran, S. Duffy, M. Heydenreich, P. A. Fitzpatrick, G. Landberg, A. Koch, S. Derese, J. Pelletier, V. M. Avery, M Erdélyi, A Yenesew Advances in Drug Discovery and Development 2016, 1, 1-8
2015
Paramagnetic ligand tagging to identify protein binding sites
Brath, U.; Swami, S.I.; Veiga, A.X.; Tung, C.-C.; Van Petegem, F.; Erdelyi, M., J. Am. Chem Soc. 2015, 137, 11391-11398
Solvent effects on nitrogen chemical shifts
Andersson, H.; Carlsson, A.C.-C.; Nekouesihahraki, B.; Brath, U.; Erdelyi, M., Annu. Rep. NMR Spectrosc. 2015, 86, 73-210
The impact of interchain hydrogen bonding on ß-hairpin stability is readily predicted by molecular dynamics simulation
Niebling, S.; Danelius, E.; Brath, U.; Westenhoff, S.; Erdelyi, M. Peptide Science, 2015, 104, 703-706.
Counterion influence on the N-I-N halogen bond
Bedin, M.; Karim, A.; Reitti, M.; Carlsson, A.-C.C., Topic, F.; Cetina, M.; Pan, F.; Havel, V.; Al-Ameri, F.; Sindelar, V.; Rissanen, K.; Gräfenstein, J.; Erdelyi, M. Chem. Sci. 2015, 6, 3746-3756
Halogen bonding in solution
Carlsson, A.-C.C.; Veiga, A.X.; Erdelyi, M. Top. Curr. Chem. 2015, 359, 49-76
Halogen bond symmetry: the N-X-N bond
Hakkert, S. B.; Erdelyi, M. J. Phys. Org. Chem. 2015, 28, 226-233
Rotenoids, Flavonoids, and Chalcones from the Roots of Millettia usaramensis
Deyou, T.; Gumula, I.; Pang, F.; Gruhonjic, A.; Mumo, M.; Holleran, J.; Duffy, S.; Fitzpatrick, P.A.; Heydenreich, M.; Landberg, G.; Derese, S.; Avery, V.; Rissanen, K.; Erdelyi, M.; Yenesew, A. J. Nat. Prod. 2015, 78, 2932-2939
Selenium Accumulating Leafy Vegetables are Potential Source of Functional Foods
Mabeyo, P.E.; Manoko, M.L.K.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G.; Erdélyi, M.; Nyandoro, S.S. Int. J. Food. Sci. 2015, 549676
Antiplasmodial and cytotoxic activities of the constituents of Turraea robusta and Turraea nilotica
Irungu, B.N.; Adipo, N.; Orwa, J.A.; Kimani, F.; Heydenreich, M.; Midiwo, J. O.; Björemark, P.M.; Håkansson, M.; Yenesew, A.; Erdelyi, M. J. Ethnopharm, 2015, 174, 419-425.
N-cynnamoyltetraketide derivatives from the leaves of Toussaintia orientalis
Nyandoro, S.; Ndanu, J.; Munissi, J.; Gruhonjic, A.; Fitzpatrick, P.; Landberg, G.; Yu, L.; Bin, W.; Fangfang, P.; Rissanen, K.; Erdelyi, M. J. Nat. Prod. 2015, 78, 2045-2050.
Intramolecular halogen bonding in solution: 15N, 13C, and 19F NMR studies of temperature and solvent effects
Thorson, R.A.; Woller, G.R.; Driscoll, Z.L.; Geiger, B.E.; Moss, C.A.; Schlapper, A.L.; Speetzen, E.D.; Bosch, E.; Erdelyi, M.; Bowling, N.P. Eur. J. Org. Chem. 2015, 1685-1695
2014
A big hello to halogen bonding
Erdelyi, M. Nature Chemistry 2014, 6, 762-764.
The nature of [N-Cl-N]+ and [N-F-N]+ halogen bonds in solution
Karim, A.; Reitti, M.; Carlsson, A.-C.C.; Gräfenstein, J.; Erdelyi, M. Chem. Sci. 2014, 5, 3226-3233
Mapping the sevoflurane-binding sites of calmodulin
Brath, U.; Lau, K.; Van Petegem, F.; Erdelyi, M. Pharma. Res. Per. 2014, 2, e00025 (DOI: 10.1002/prp2.25)
Flemingins G–O, Cytotoxic and Antioxidant Constituents of the Leaves of Flemingia grahamiana
Gumula, I.; Alao, J.P.; Ndiege, I.O.; Sunnerhagen, P.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2014, 77, 2060-2067.
Constituents of the roots and leaves of Ekebergia capensis and their potential antiplasmodial and cytotoxic activities
Irungu, B.N.; Orwa, J.A.; Gruhonjic, A.; Fitzpatrick, P.A.; Landberg, G; Kimani, F.; Midiwo, J.; Erdelyi, M.; Yenesew, A. Molecules 2014, 19, 14235-14246.
Cytotoxic Quinones from the roots of Aloe dawei
Abdissa, N.; Induli, M.; Fitzpatrick, P.; Alao, J. P.; Sunnerhagen, P.; Landberg, G.; Yenesew, A.; Erdelyi, M. Molecules 2014, 19, 3264-3273.
2013
Insight into-beta-hairpin stability: Interstrand Hydrogen Bonding
Danelius, E.; Brath, U.; Erdelyi, M. Synlett, 2013, 24, 2407-2410.
N-arylation of protected azamacrocycles
Veiga, A. X.; Arenz, S.; Erdelyi, M. Synthesis 2013, 45, 777-784.
Solvent Effects on Halogen Bond Symmetry
Carlsson, A.-C.C., Uhrbom, M., Karim, A., Brath, U., Gräfenstein, J., Erdelyi, M. CrystEngComm., 2013, 15, 3087-3092. (Invited artcile to the special issue on Halogen Bonding)
Solvent Effects on 15N NMR Coordinations Shifts
Kleinmaier, R.; Arenz, S.; Karim, A.; Carlsson, A.C.C.; Erdelyi, M. Magn. Reson. Chem., 2013, 51, 46-53.
Anthraquinones of the roots of Pentas micrantha
Endale, M.; Ekberg, A; Alao, J. P.; Akala, H.; Ndaka, A.; Sunnerhagen, P.; Erdelyi, M.; Yenesew, A. Molecules 2013, 18,
311-321. (Invited artcile to the special issue on Plant Natural Products against Human Parasites)
2012
Symmetric Halogen Bonding is Preferred in Solution
Carlsson, A.-C.C.; Gräfenstein, J.; Budnjo, A.; Bergquist, J.; Karim, A.; Kleinmaier, R.; Brath, U.; Erdelyi, M. J. Am. Chem. Soc. 2012, 134, 5706-5715.
Halogen Bonding in Solution
Erdelyi, M. Chem. Soc. Rev. 2012, 41, 3547-3557.
Symmetry of [N-X-N]+ Halogen Bonds in Solution
Carlsson, A.-C.C; Gräfenstein, J.; Laurila, J. L.; Bergquist, J.; Erdelyi, M. Chem Commun., 2012, 48, 1458-1460.
(Invited article, Emerging Investigators issue)
Proline Mediated Formation of Novel Chroman-4-one Tetrahydropyrimidines
Friden-Saxin, M.; Seifert, T.; Hansen L.K.; Grotli, M.; Erdelyi, M.; Luthman, K. Tetrahedron 2012, 68, 7035-7040.
Busseihydroquinones A-D from the Roots of Pentas bussei
Endale, M.; Ekberg, A; Akala, H.; Alao, J. P.; Sunnerhagen, P.; Yenesew, A.; Erdelyi, M. J. Nat. Prod. 2012,
75, 1299-1304.
Antiplasmodial quionoes from Pentas longiflora and Pentas lanceolata
Endale, M.; Alao, J.P.; Akala, H. M.; Rono, N. K.; Eyase, F. L.; Derese, S.; Ndakala, A.; Mbugua, M.; Walsh, D.S.;
Sunnerhagen, P.;Erdelyi, M.; Yenesew, A. Planta Medica 2012, 78, 31-35.