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

• Main Authors: Maryam Abbasi (Author), Mahboubeh Mansourian (Author), Afsaneh Arefi Oskouie (Author), Salman Taheri (Author), Karim Mahnam (Author)
• Format: Book
• Published: Wolters Kluwer Medknow Publications, 2024-01-01T00:00:00Z.
• Subjects: article
• Online Access: 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...