Virtual screening and ADMET analysis in identification of new human 17,20-lyase (CYP17A1) inhibitors ; Виртуальный скрининг и ADMET-анализ в идентификации новых ингибиторов 17,20-лиазы человека (CYP17A1)

Συγγραφείς: M. I. Shaladonova, S. A. Usanov, М. И. Шаладонова, С. А. Усанов

Πηγή: Doklady of the National Academy of Sciences of Belarus; Том 69, № 2 (2025); 117-128 ; Доклады Национальной академии наук Беларуси; Том 69, № 2 (2025); 117-128 ; 2524-2431 ; 1561-8323 ; 10.29235/1561-8323-2025-69-2

Θεματικοί όροι: гибкий молекулярный докинг, prostate cancer, 17,20-lyase activity of CYP17A1, pharmacophore modeling, pharmacophore screening, pharmacokinetic parameters, flexible molecular docking, рак предстательной железы, 17,20-лиазная активность CYP17A1, фармакофорное моделирование, фармакофорный скрининг, фармакокинетические параметры

Περιγραφή αρχείου: application/pdf

Relation: https://doklady.belnauka.by/jour/article/view/1243/1244; Non-steroidal CYP17A1 Inhibitors: Discovery and Assessment / T. Wrobel, F. S. Jorgensen, A. V. Pandey [et al.] // Journal of Medicinal Chemistry. – 2023. – Vol. 66, N 10. – P. 6542–6566. https://doi.org/10.1021/acs.jmedchem.3c00442; Prospective computational design and in vitro bio-analytical tests of new chemical entities as potential selective CYP17A1 lyase inhibitors / N. J. Gumede, W. Nxumalo, K. Bisetty [et al.] // Bioorganic Chemistry. – 2020. – Vol. 94. – Art. 103462. https://doi.org/10.1016/j.bioorg.2019.103462; Рак предстательной железы: лечение и диагностика // Республиканский научно-практический центр онкологии и медицинской радиологии имени Н. Н. Александрова. – URL: https://omr.by/lechenie-opukholej/urologicheskie-opukholi/rak-predstatelnoj-zhelezy (дата обращения: 11.06.2024).; Bird, I. M. The hunt for a selective 17,20 lyase inhibitors: learning lessons from nature / I. M. Bird, D. H. Abbott // Journal of Steroid Biochemistry and Molecular Biology. – 2016. – Vol. 163. – P. 136–146. https://doi.org/10.1016/j.jsbmb.2016.04.021; Promising tools in prostate cancer research: selective non-steroidal cytochrome P450 17A1 inhibitors / S. Bonomo, C. H. Hansen, E. M. Petrunak [et al.] // Scientific Reports. – 2016. – Vol. 6. – Art. 29468. https://doi.org/10.1038/srep29468; Structural and functional evaluation of clinically relevant inhibitors of steroidogenic cytochrome P450 17A1 / E. M. Petrunak, S. A. Rogers, J. Aubé, E. E. Scott // Drug Metabolism and Disposition. – 2017. – Vol. 45, N 6. – P. 635–645. https://doi.org/10.1124/dmd.117.075317; Диченко, Я. В. Компьютерное моделирование строения и реакционной способности молекул / Я. В. Диченко. – Минск, 2023. – 139 с.; Pharmacophore modeling and its applications / R. Tyagi, A. Singh, K. Chaudhary, M. Yadav // Bioinformatics. – 2022. – Vol. 1. – P. 269–289. https://doi.org/10.1016/B978-0-323-89775-4.00009-2; C-(17,20)-lyase inhibitors. Part 2: design, synthesis and structure-activity relationships of (2-naphthylmethyl)-1Himidazoles as novel C-(17,20)-lyase inhibitors / N. Matsunaga, T. Kaku, A. Ojida [et al.] // Bioorganic and Medicinal Chemistry. – 2004. – Vol. 12, N 16. – P. 4313–4336. https://doi.org/10.1016/j.bmc.2004.06.016; 17,20-Lyase inhibitors. Part 4: Design, synthesis and structure-activity relationships of naphthylmethylimidazole derivatives as novel 17,20-lyase inhibitors / T. Kaku, N. Matsunaga, A. Ojida [et al.] // Bioorganic and Medicinal Chemistry. – 2011. – Vol. 19, N 5. – P. 1751–1770. https://doi.org/10.1016/j.bmc.2011.01.017; Pharmacophore model-based virtual screening workflow for discovery of inhibitors targeting Plasmodium falciparum Hsp90 / O. Mafethe, T. Ntseane, T. H. Dongola [et al.] // ACS Omega. – 2023. – Vol. 8, N 41. – P. 38220–38232. https://doi.org/10.1021/acsomega.3c04494; Pharmacophore modeling and 3D QSAR analysis of isothiazolidinedione derivatives as PTP1B inhibitors / G. S. Deora, P. Joshi, V. Rathore [et al.] // Medicinal Chemistry Research. – 2012. – Vol. 22. – P. 3478–3484. https://doi.org/10.1007/s00044-012-0349-7; 3D-QSAR pharmacophore modeling and in silico screening of phospholipase A2α inhibitors / S. V. Jain, M. Ghate, K. Bhadoriya [et al.] // Medicinal Chemistry Research. – 2012. – Vol. 22. – P. 3096–3108. https://doi.org/10.1007/s00044-012-0316-3; ADMETlab 3.0. – URL: https://admetlab3.scbdd.com (date of access: 17.06.2024).; Slow-, tight-binding inhibition of CYP17A1 by abiraterone redefines its kinetic selectivity and dosing regimen / E. Cheong, P. C. Nair, R. W. Y. Neo [et al.] // Journal of Pharmacology and Experimental Therapeutics. – 2020. – Vol. 374, N 3. – P. 438–451. https://doi.org/10.1124/jpet.120.265868; https://doklady.belnauka.by/jour/article/view/1243

Διαθεσιμότητα: https://doklady.belnauka.by/jour/article/view/1243
https://doi.org/10.29235/1561-8323-2025-69-2-117-128

Прогностическая модель идентификации новых лигандов CYP19A1 на аналитической платформе KNIME ; Predictive model for identifying new CYP19A1 ligands on the KNIME analytical platform

Συγγραφείς: М. И. Шаладонова, Я. В. Диченко, С. А. Усанов, M. I. Shaladonova, Ya. V. Dzichenka, S. A. Usanov

Πηγή: Doklady of the National Academy of Sciences of Belarus; Том 67, № 5 (2023); 388-398 ; Доклады Национальной академии наук Беларуси; Том 67, № 5 (2023); 388-398 ; 2524-2431 ; 1561-8323 ; 10.29235/1561-8323-2023-67-5

Θεματικοί όροι: идентификация препаратов, ингибиторы ароматазы, лиганд, топологические дескрипторы, машинное обучение, прогностическая модель, область применимости, aromatase inhibitors, ligand, topological descriptors, machinery learning, predictive model, applicability domain, drug identification

Περιγραφή αρχείου: application/pdf

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Διαθεσιμότητα: https://doklady.belnauka.by/jour/article/view/1152
https://doi.org/10.29235/1561-8323-2023-67-5-388-398