Exploration of anti-hiv phytocompounds against sars-cov-2 main protease: structure-based screening, molecular simulation, adme analysis and conceptual dft studies

HIGHLIGHTS

• who: Mahadevamurthy Murali and collaborators from the Department of Studies in Botany, University of Mysore, Mysore, India have published the article: Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies, in the Journal: (JOURNAL) of 10/07/2020
• what: In this study an in silico-based virtual screening of anti-HIV bioactive compounds from medicinal plants was carried out through molecular docking the main protease (Mpro ) (PDB: 6LU7) of SARS-CoV-2 which is a key enzyme responsible for virus replication.
 



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