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

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

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...

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Bibliographic Details
Main Authors: Maryam Abbasi, Mahboubeh Mansourian, Afsaneh Arefi Oskouie, Salman Taheri, Karim Mahnam
Format: Article
Language:English
Published: Wolters Kluwer Medknow Publications 2024-01-01
Series:Research in Pharmaceutical Sciences
Subjects:
3clpro; main protease; mm-gbsa; molecular docking; molecular dynamics simulation; remdesivir.
Online Access:http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2024;volume=19;issue=1;spage=29;epage=41;aulast=Abbasi

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http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2024;volume=19;issue=1;spage=29;epage=41;aulast=Abbasi

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