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

• Հիմնական հեղինակներ: Maryam Abbasi (Հեղինակ), Mahboubeh Mansourian (Հեղինակ), Afsaneh Arefi Oskouie (Հեղինակ), Salman Taheri (Հեղինակ), Karim Mahnam (Հեղինակ)
• Ձևաչափ: Գիրք
• Հրապարակվել է: Wolters Kluwer Medknow Publications, 2024-01-01T00:00:00Z.
• Խորագրեր: article
• Առցանց հասանելիություն: Connect to this object online.

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...