Пошук потенційних інгібіторів SARS-CoV-2 за допомогою in silico методів

• Дата: 2023
• Автори: Suleiman, Marharyta M., Fedosov, Andrii I., Mohapatra, Ranjan K., Sych, Irina A., Grinevich, Lina O., Kobzar, Nataliia P., Yaremenko, Vitaliy D., Perekhoda, Lina O.
• Формат: Стаття
• Мова: English
• Опубліковано: National University of Pharmacy 2023
• Теми: COVID-19 virus; Crinipellin А; flexible molecular docking; SARS-COV-2 inhibitor; COVID-19 вірус; криніпелін А; гнучкий молекулярний докінг; інгібітор SARS-COV-2
• Онлайн доступ: https://ophcj.nuph.edu.ua/article/view/276412
• Назва журналу: Journal of Organic and Pharmaceutical Chemistry

Aim. Using in silico technologies to search for potential SARS-CoV-2 inhibitors among novel tetracyclic ring systems, which are the common core of Crinipellin.Materials and methods. The study object was new compounds previously synthesized via oxidative dearomatization of Crinipellin A. The method of the flexible molecular docking was applied in the study.Results and discussion. Using the molecular docking, the affinity of five compounds for the receptor-ACE2 SARS-CoV-2 (PDB ID: 7DF4), a spike protein SARS-CoV-2 (PDB ID: 1WNC), a PL protein SARS-CoV-2 (PDB ID: 7CJD) and a reverse transcriptase enzyme SARSCoV-2 (PDB ID: 6YYT) was studied. The results of the molecular docking obtained suggest that 8,8-dimethyl-5-(phenylsulfonyl)-3,3a,4,5,8,9-hexahydroindeno[3a,4-b]furan-2(7H)-one may be a potential SARS-CoV-2 inhibitor; it is the basis for its further experimental pharmacological study.Conclusions. The study constitutes one of the stages of searching for SARS-CoV-2 inhibitors. According to the results obtained, a way to search for potential SARS-COV-2 inhibitors based on Crinipellin A derivatives was proposed. Using the most promising compound with hexahydroindeno[3a,4-b]furan core further studies open up another direction for searching for compounds of SARS-COV-2 inhibitors and will save time and laboratory animals while conducting targeted experimental research.