Zobrazeno 1 - 10 of 158 pro vyhledávání: '"Martin Lepšík"'
1
Akademický článek
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes
Autor: Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč
Publikováno v: Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract Accurate estimation of protein–ligand binding affinity is the cornerstone of computer-aided drug design. We present a universal physics-based scoring function, named SQM2.20, addressing key terms of binding free energy using semiempirical
Externí odkaz: https://doaj.org/article/517c9f3900db4a11a34a83b1a51e58d9
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2
Akademický článek
Helquat dyes targeting G-quadruplexes as a new class of anti-HIV-1 inhibitors
Autor: Marcela Pávová, Paul Eduardo Reyes-Gutiérrez, Jaroslav Kozák, Juraj Dobiaš, Yevgen Yurenko, Martin Lepšík, Filip Teplý, Jan Weber
Publikováno v: Scientific Reports, Vol 13, Iss 1, Pp 1-13 (2023)
Abstract The secondary structure of nucleic acids containing quartets of guanines, termed G-quadruplexes, is known to regulate the transcription of many genes. Several G-quadruplexes can be formed in the HIV-1 long terminal repeat promoter region and
Externí odkaz: https://doaj.org/article/dc4ed802e78c41dc9e285b6807d85f86
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3
Akademický článek
Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes
Autor: Jakub Benýšek, Michal Buša, Petra Rubešová, Jindřich Fanfrlík, Martin Lepšík, Jiří Brynda, Zuzana Matoušková, Ulrike Bartz, Martin Horn, Michael Gütschow, Michael Mareš
Publikováno v: Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 37, Iss 1, Pp 515-526 (2022)
Cathepsin K (CatK) is a target for the treatment of osteoporosis, arthritis, and bone metastasis. Peptidomimetics with a cyanohydrazide warhead represent a new class of highly potent CatK inhibitors; however, their binding mechanism is unknown. We in
Externí odkaz: https://doaj.org/article/c51df7b09c7a427fa4eefb8b01b73746
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4
Akademický článek
Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis
Autor: Jiří Dostál, Jiří Brynda, Lucie Vaňková, Syeda Rehana Zia, Iva Pichová, Olga Heidingsfeld, Martin Lepšík
Publikováno v: Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 36, Iss 1, Pp 914-921 (2021)
Pathogenic Candida albicans yeasts frequently cause infections in hospitals. Antifungal drugs lose effectiveness due to other Candida species and resistance. New medications are thus required. Secreted aspartic protease of C. parapsilosis (Sapp1p) is
Externí odkaz: https://doaj.org/article/1cbee76a9c124aa0ab6b2f3f0de9c5a3
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5
Akademický článek
Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners
Autor: Jakub Gemperle, Rozálie Hexnerová, Martin Lepšík, Petr Tesina, Michal Dibus, Marian Novotný, Jan Brábek, Václav Veverka, Daniel Rosel
Publikováno v: Scientific Reports, Vol 7, Iss 1, Pp 1-18 (2017)
Abstract CAS is a docking protein downstream of the proto-oncogene Src with a role in invasion and metastasis of cancer cells. The CAS SH3 domain is indispensable for CAS-mediated signaling, but structural aspects of CAS SH3 ligand binding and regula
Externí odkaz: https://doaj.org/article/9f3efa9a9d654d38ab0c7c109782bb44
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8
A rapid synthesis of low-nanomolar divalent LecA inhibitors in four linear steps from d-galactose pentaacetate
Autor: Eva Zahorska, Alexander Titz, Sakonwan Kuhaudomlarp, Martin Lepšík, Saverio Minervini, Anne Imberty, Anna K. H. Hirsch, Sultaan Yousaf, Thorsten Kinsinger
Publikováno v: Chemical Communications
Chemical Communications, Royal Society of Chemistry, 2020, ⟨10.1039/D0CC03490H⟩
Chemical communications (Cambridge, England)
England
Chronic infections with Pseudomonas aeruginosa are associated with the formation of bacterial biofilms. The tetrameric P. aeruginosa lectin LecA is a virulence factor and an anti-biofilm drug target. Increasing the overall binding affinity by multiva
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92be499fef1c3f0c16c622bb40e4c696
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9
B-H⋯π and C-H⋯π interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides
Autor: Jindřich Fanfrlík, Jiří Brynda, Michael Kugler, Martin Lepšík, Klára Pospíšilová, Josef Holub, Drahomír Hnyk, Jan Nekvinda, Bohumír Grüner, Pavlína Řezáčová
Publikováno v: Physical chemistry chemical physics : PCCP.
Among non-covalent interactions, B-H⋯π and C-H⋯π hydrogen bonding is rather weak and less studied. Nevertheless, since both can affect the energetics of protein-ligand binding, their understanding is an important prerequisite for reliable predi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3109c009cb3cea88955f0b924a2754c
https://pubmed.ncbi.nlm.nih.gov/36594655
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