@article{MTMT:34813914,
	title = {Synthesis, in silico and kinetics evaluation of N-(beta-D-glucopyranosyl)-2-arylimidazole-4(5)-carboxamides and N-(beta-D-glucopyranosyl)-4(5)-arylimidazole-2-carboxamides as glycogen phosphorylase inhibitors},
	url = {https://m2.mtmt.hu/api/publication/34813914},
	author = {Homolya, Levente and Mathomes, Rachel T. and Fodor-Varga, Luca Anna and Docsa, Tibor and Juhász, László and Hayes, Joseph M. and Somsák, László},
	doi = {10.3390/ijms25094591},
	journal-iso = {INT J MOL SCI},
	journal = {INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES},
	volume = {25},
	unique-id = {34813914},
	issn = {1661-6596},
	abstract = {Recently studied N-(β-D-glucopyranosyl)-3-aryl-1,2,4-triazole-5-carboxamides have proven to be low micromolar inhibitors of glycogen phosphorylase (GP), a validated target for the treatment of type 2 diabetes mellitus. Since in other settings, the bioisosteric replacement of the 1,2,4-triazole moiety with imidazole resulted in significantly more efficient GP inhibitors, in silico calculations using Glide molecular docking along with unbound state DFT calculations were performed on N-(β-Dglucopyranosyl)-arylimidazole-carboxamides, revealing their potential for strong GP inhibition. The syntheses of the target compounds involved the formation of an amide bond between per-O-acetylated β-D-glucopyranosylamine and the corresponding arylimidazole-carboxylic acids. Kinetics experiments on rabbit muscle GPb revealed low micromolar inhibitors, with the best inhibition constants (Kis) of ~3–4 µM obtained for 1- and 2-naphthyl-substituted N-(β-D-glucopyranosyl)-imidazolecarboxamides, 2b–c. The predicted protein–ligand interactions responsible for the observed potencies are discussed and will facilitate the structure-based design of other inhibitors targeting this important therapeutic target. Meanwhile, the importance of the careful consideration of ligand tautomeric states in binding calculations is highlighted, with the usefulness of DFT calculations in this regard proposed.},
	keywords = {Glycogen phosphorylase inhibitor; Tautomers; type 2 diabetes; glucose analogues},
	year = {2024},
	eissn = {1422-0067},
	pages = {1-21},
	orcid-numbers = {Juhász, László/0000-0002-7462-7944; Somsák, László/0000-0002-9103-9845}
}

@article{MTMT:34804043,
	title = {Colletodiol derivatives of the endophytic fungus Trichocladium sp.},
	url = {https://m2.mtmt.hu/api/publication/34804043},
	author = {Simons, Viktor E. and Mándi, Attila and Frank, Marian and van Geelen, Lasse and Tran-Cong, Nam and Albrecht, Dorothea and Coort, Annika and Gebhard, Christina and Kurtán, Tibor and Kalscheuer, Rainer},
	doi = {10.1016/j.fitote.2024.105914},
	journal-iso = {FITOTERAPIA},
	journal = {FITOTERAPIA},
	volume = {175},
	unique-id = {34804043},
	issn = {0367-326X},
	abstract = {The OSMAC (one strain many compounds) concept is a cultivation-based approach to increase the diversity of
		secondary metabolites in microorganisms. In this study, we applied the OSMAC-approach to the endophytic
		fungus Trichocladium sp. by supplementation of the cultivation medium with 2.5% phenylalanine. This experiment yielded five new compounds, trichocladiol (1), trichocladic acid (2), colletodiolic acid (3), colletolactone
		(4) and colletolic acid (5), together with five previously described ones (6–10). The structures were elucidated
		via comprehensive spectroscopic measurements, and the absolute configurations of compound 1 was elucidated
		by using TDDFT-ECD calculations. For formation of compounds 3–5, a pathway based on colletodiol biosynthesis
		is proposed. Compound 6 exhibited strong antibacterial activity against methicillin-resistant Staphylococcus
		aureus with a minimal inhibitory concentration (MIC) of 0.78 μM as well as a strong cytotoxic effect against the
		human monocytic cell line THP1 with an IC50 of 0.7 μM. Compound 8 showed moderate antibacterial activity
		against Mycobacterium tuberculosis with a MIC of 25 μM and a weak cytotoxic effect against THP1 cells with an
		IC50 of 42 μM.},
	keywords = {CYTOTOXICITY; biosynthesis; antibacterial activity; OSMAC; Trichocladium sp.; Dihydronaphthalenone; Macrocarpon; Colletodiol precursors},
	year = {2024},
	eissn = {1873-6971}
}

@article{MTMT:34795040,
	title = {Omnipolyphilins A and B: Chlorinated Cyclotetrapeptides and Naphtho-α-pyranones from the Plant Nematode-Derived Fungus Polyphilus sieberi},
	url = {https://m2.mtmt.hu/api/publication/34795040},
	author = {Wennrich, Jan-Peer and Ebada, Sherif S. and Sepanian, Ellen and Holzenkamp, Caren and Khalid, Syeda J. and Schrey, Hedda and Maier, Wolfgang and Mándi, Attila and Kurtán, Tibor and Ashrafi, Samad and Stadler, Marc},
	doi = {10.1021/acs.jafc.4c00572},
	journal-iso = {J AGR FOOD CHEM},
	journal = {JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY},
	volume = {72},
	unique-id = {34795040},
	issn = {0021-8561},
	abstract = {Chemical exploration for two isolates of the recently described ascomycete species Polyphilus sieberi, derived from the eggs of the plant parasitic nematode Heterodera filipjevi, afforded the identification of many compounds that belong to various metabolite families: two previously undescribed chlorinated cyclotetrapeptides, omnipolyphilins A (1) and B (2), one new pyranonaphthoquinone, ventiloquinone P (3), a 6,6′-binaphto-α-pyranone dimer, talaroderxine D (4) in addition to nine known metabolites (5-13) were isolated from this biocontrol candidate. All isolated compounds were characterized by comprehensive 1D, 2D NMR, and HR-ESI-MS analyses. The absolute configurations of the cyclotetrapeptides were determined by a combination of advanced Marfey’s method, ROE correlation aided by conformational analysis, and TDDFT-ECD calculations, while ECD calculations, Mosher’s method, and experimental ECD spectra were used for ventiloquinone P (3) and talaroderxine D (4). Among the isolated compounds, talaroderxine D (4) showed potent antimicrobial activities against Bacillus subtilis and Staphylococcus aureus with MIC values of 2.1 and 8.3 μg mL-1, respectively. Additionally, promising inhibitory effects on talaroderxine D (4) against the formation of S. aureus biofilms were observed up to a concentration of 0.25 μg mL-1. Moreover, ophiocordylongiiside A (10) showed activity against the free-living nematode Caenorhabditis elegans.},
	keywords = {Antimicrobial; Helotiales; Nematicidal; naphthopyranones; cyclotetrapeptides},
	year = {2024},
	eissn = {1520-5118},
	pages = {6998-7009}
}

@article{MTMT:34743720,
	title = {Selenosugars targeting the infective stage of Trypanosoma brucei with high selectivity},
	url = {https://m2.mtmt.hu/api/publication/34743720},
	author = {Dibello, Estefanía and Oddone, Natalia and Franco, Jaime and Tóthné Illyés, Tünde Zita and Medeiros, Andrea and Kiss, Attila and Hőgye, Fanni and E Kövér, Katalin and Szilágyi, László and Comini, Marcelo A.},
	doi = {10.1016/j.ijpddr.2024.100529},
	journal-iso = {INT J PARASITOL-DRUG},
	journal = {INTERNATIONAL JOURNAL FOR PARASITOLOGY-DRUGS AND DRUG RESISTANCE},
	volume = {24},
	unique-id = {34743720},
	issn = {2211-3207},
	abstract = {Earlier evidences showed that diglycosyl diselenides are active against the infective stage of African trypanosomes (top hits IC50 0.5 and 1.5 μM) but poorly selective (selectivity index <10). Here we extended the study to 33 new seleno-glycoconjugates with the aim to improve potency and selectivity. Three selenoglycosides and three glycosyl selenenylsulfides displayed IC50 against bloodstream Trypanosoma brucei in the sub-μM range (IC50 0.35–0.77 μM) and four of them showed an improved selectivity (selectivity index >38-folds vs. murine and human macrohages). For the glycosyl selenylsulfides, the anti-trypanosomal activity was not significantly influenced by the nature of the moiety attached to the sulfur atom. Except for a quinoline-, and to a minor extent a nitro-derivative, the most selective hits induced a rapid (within 60 min) and marked perturbation of the LMWTredox homeostasis. The formation of selenenylsulfide glycoconjugates with free thiols has been identified as a potential mechanism involved in this process.},
	keywords = {MACROPHAGE; Selenoglycosides; Redox biosensor; Oxidative stress; Bloodstream trypanosoma},
	year = {2024},
	eissn = {2211-3207},
	orcid-numbers = {Dibello, Estefanía/0000-0001-6378-3899; Oddone, Natalia/0009-0006-4884-9398; Kiss, Attila/0000-0003-3601-5143; Comini, Marcelo A./0000-0001-5000-1333}
}

@article{MTMT:34567562,
	title = {Saturation Transfer Difference NMR and Molecular Docking Interaction Study of Aralkyl-Thiodigalactosides as Potential Inhibitors of the Human-Galectin-3 Protein},
	url = {https://m2.mtmt.hu/api/publication/34567562},
	author = {Hőgye, Fanni and Farkas, László Bence and Balogh, Álex Kálmán and Szilágyi, László and Alnukari, Samar and Bajza, István and Borbás, Anikó and Fehér, Krisztina and Tóthné Illyés, Tünde Zita and Timári, István},
	doi = {10.3390/ijms25031742},
	journal-iso = {INT J MOL SCI},
	journal = {INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES},
	volume = {25},
	unique-id = {34567562},
	issn = {1661-6596},
	abstract = {Human Galectin-3 (hGal-3) is a protein that selectively binds to β-galactosides and holds diverse roles in both normal and pathological circumstances. Therefore, targeting hGal-3 has become a vibrant area of research in the pharmaceutical chemistry. As a step towards the development of novel hGal-3 inhibitors, we synthesized and investigated derivatives of thiodigalactoside (TDG) modified with different aromatic substituents. Specifically, we describe a high-yielding synthetic route of thiodigalactoside (TDG); an optimized procedure for the synthesis of the novel 3,3′-di-O-(quinoline-2-yl)methyl)-TDG and three other known, symmetric 3,3′-di-O-TDG derivatives ((naphthalene-2yl)methyl, benzyl, (7-methoxy-2H-1-benzopyran-2-on-4-yl)methyl). In the present study, using competition Saturation Transfer Difference (STD) NMR spectroscopy, we determined the dissociation constant (Kd) of the former three TDG derivatives produced to characterize the strength of the interaction with the target protein (hGal-3). Based on the Kd values determined, the (naphthalen-2-yl)methyl, the (quinolin-2-yl)methyl and the benzyl derivatives bind to hGal-3 94, 30 and 24 times more strongly than TDG. Then, we studied the binding modes of the derivatives in silico by molecular docking calculations. Docking poses similar to the canonical binding modes of well-known hGal-3 inhibitors have been found. However, additional binding forces, cation–π interactions between the arginine residues in the binding pocket of the protein and the aromatic groups of the ligands, have been established as significant features. Our results offer a molecular-level understanding of the varying affinities observed among the synthesized thiodigalactoside derivatives, which can be a key aspect in the future development of more effective ligands of hGal-3.},
	keywords = {lectin; NMR spectroscopy; Galectin-3; Molecular docking; STD NMR; thiodigalactosides},
	year = {2024},
	eissn = {1422-0067},
	orcid-numbers = {Borbás, Anikó/0000-0001-8462-4547}
}

@article{MTMT:34510717,
	title = {Dynamic Structures of Bioactive Proteins as Determined by Nuclear Magnetic Resonance},
	url = {https://m2.mtmt.hu/api/publication/34510717},
	author = {Tőke, Orsolya and Batta, Gyula},
	doi = {10.3390/ijms25010295},
	journal-iso = {INT J MOL SCI},
	journal = {INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES},
	volume = {25},
	unique-id = {34510717},
	issn = {1661-6596},
	abstract = {According to “Panta rhei”, a phrase by the ancient Greeks, you cannot enter the same river two times [...]},
	year = {2024},
	eissn = {1422-0067},
	orcid-numbers = {Tőke, Orsolya/0000-0002-1741-1573; Batta, Gyula/0000-0002-0442-1828}
}

@article{MTMT:34528813,
	title = {Exo-glikál származékok átalakításainak a vizsgálata: tioladdíciós és cikloaddíciós reakciók},
	url = {https://m2.mtmt.hu/api/publication/34528813},
	author = {József, János and Somsák, László and Juhász, László},
	doi = {10.24100/MKF.2023.03-04.147},
	journal-iso = {MAGY KÉM FOLY KÉM KÖZL},
	journal = {MAGYAR KÉMIAI FOLYÓIRAT - KÉMIAI KÖZLEMÉNYEK (1997-)},
	volume = {129},
	unique-id = {34528813},
	issn = {1418-9933},
	year = {2023},
	eissn = {1418-8600},
	pages = {147-154},
	orcid-numbers = {Somsák, László/0000-0002-9103-9845; Juhász, László/0000-0002-7462-7944}
}

@article{MTMT:34443271,
	title = {Neurite Outgrowth-Inducing Drimane-Type Sesquiterpenoids Isolated from Cultures of the Polypore Abundisporus violaceus MUCL 56355},
	url = {https://m2.mtmt.hu/api/publication/34443271},
	author = {Sum, Winnie Chemutai and Ebada, Sherif S. and Kirchenwitz, Marco and Wanga, Lucy and Decock, Cony and Stradal, Theresia E. B. and Matasyoh, Josphat Clement and Mándi, Attila and Kurtán, Tibor and Stadler, Marc},
	doi = {10.1021/acs.jnatprod.3c00525},
	journal-iso = {J NAT PROD},
	journal = {JOURNAL OF NATURAL PRODUCTS},
	volume = {86},
	unique-id = {34443271},
	issn = {0163-3864},
	abstract = {Abundisporin A (1), together with seven previously undescribed drimane sesquiterpenes named abundisporins B-H (2-8), were isolated from a polypore, Abundisporus violaceus MUCL 56355 (Polyporaceae), collected in Kenya. Chemical structures of the isolated compounds were elucidated based on exhaustive 1D and 2D NMR spectroscopic measurements and supported by HRESIMS data. The absolute configurations of the isolated compounds were determined by using Mosher’s method for 1-4 and TDDFT-ECD calculations for 4 and 5-8. None of the isolated compounds exhibited significant activities in either antimicrobial or cytotoxicity assays. Notably, all of the tested compounds demonstrated neurotrophic effects, with 1 and 6 significantly increasing outgrowth of neurites when treated with 5 ng/mL NGF.},
	year = {2023},
	eissn = {1520-6025},
	pages = {2457-2467},
	orcid-numbers = {Ebada, Sherif S./0000-0002-2753-0031; Wanga, Lucy/0000-0001-5599-4426; Matasyoh, Josphat Clement/0000-0003-1209-9805; Stadler, Marc/0000-0002-7284-8671}
}

@article{MTMT:34429989,
	title = {Carotenoid Composition of Telekia speciosa},
	url = {https://m2.mtmt.hu/api/publication/34429989},
	author = {Varga, Erzsébet and Balázs, Viktória Lilla and Sándor, Viktor and Agócs, Attila and Nagy, Veronika and Király, Sándor Balázs and Kurtán, Tibor and Molnár, Péter and Deli, József},
	doi = {10.3390/plants12244116},
	journal-iso = {PLANTS-BASEL},
	journal = {PLANTS-BASEL},
	volume = {12},
	unique-id = {34429989},
	abstract = {The carotenoid composition of the flower of Telekia speciosa was investigated for the first time by HPLC-DAD-MS. In addition to the main carotenoid lutein and its geometrical isomers, 5,6-epoxy-carotenoids, namely violaxanthin, lutein 5,6-epoxide and antheraxanthin, were detected in larger amounts. In addition, β-carotene 5,6-epoxide and β-carotene 5,6,5′,6′-diepoxide were found, which occurs very rarely in plants. For unambigous identification, β-carotene 5,6-epoxide and β-carotene 5,6,5′,6′-diepoxide were prepared semisynthetically, and they were characterized by 1H and 13C NMR and HPLC-CD methods.},
	keywords = {NMR; carotenoids; Telekia speciosa; HPLC-DAD-MS analysis},
	year = {2023},
	eissn = {2223-7747},
	orcid-numbers = {Nagy, Veronika/0000-0002-9019-7980; Deli, József/0000-0002-0625-6117}
}

@article{MTMT:34401134,
	title = {New Meroterpenoid Derivatives from the Pomegranate-Derived Endophytic Fungus Talaromyces purpureogenus},
	url = {https://m2.mtmt.hu/api/publication/34401134},
	author = {Anwar, Alaa and Elnaggar, Mohamed S. and Elissawy, Ahmed M. and Ibrahim, Nehal and Mándi, Attila and Kurtán, Tibor and Liu, Zhen and El-Ahmady, Sherweit H. and Kalscheuer, Rainer},
	doi = {10.3390/molecules28227650},
	journal-iso = {MOLECULES},
	journal = {MOLECULES},
	volume = {28},
	unique-id = {34401134},
	issn = {1420-3049},
	abstract = {In this study, we report the isolation of two new meroterpenoids, miniolutelide D (1) and miniolutelide E (13-epi-miniolutelide C) (2), along with two meroterpenoidal analogues (3 and 4) and two phenolic compounds (5 and 6) from the endophytic fungus Talaromyces purpureogenus derived from Punica granatum fruits. Their structures were elucidated using extensive MS, 1D, and 2D NMR spectroscopic analyses as well as by comparing with data in the literature. The absolute configurations of 1 and 2 were determined using TDDFT-ECD calculations. Antimicrobial activity was evaluated. Compound 5 displayed significant activity against methicillin-resistant Staphylococcus aureus strain ATCC 700699 and moderate activity against S. aureus strain ATCC 29213.},
	keywords = {ANTIMICROBIAL ACTIVITY; STRUCTURAL ELUCIDATION; Absolute configuration; Endophytes; meroterpenoids; Talaromyces purpureogenus},
	year = {2023},
	eissn = {1420-3049},
	orcid-numbers = {Anwar, Alaa/0000-0002-5309-8529; Elnaggar, Mohamed S./0000-0003-1967-6046; Elissawy, Ahmed M./0000-0003-1584-7653; Ibrahim, Nehal/0000-0002-6526-298X; Liu, Zhen/0000-0003-3314-7853; Kalscheuer, Rainer/0000-0002-3378-2067}
}