In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease

• Главные авторы: Maryam Abbasi (Автор), Mahboubeh Mansourian (Автор), Afsaneh Arefi Oskouie (Автор), Salman Taheri (Автор), Karim Mahnam (Автор)
• Формат: ‌
• Опубликовано: Wolters Kluwer Medknow Publications, 2024-01-01T00:00:00Z.
• Предметы: article
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Background and purpose: Coronavirus disease (COVID-19) is one ofthe greatest challenges ofthe twentieth century. Recently, in silico tools help to predict new inhibitors of SARS-CoV-2. In this study, the new compounds based on the remdesivir structure (12 compounds) were designed. Experimental appro...