Molecular Docking and Dynamics Simulations for Identifying Effective Antiviral Inhibitors of SARS-CoV-2
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Authors
Awuah, Evans
Yelishetty, Deekshith
Wu, Peiqiao
Issue Date
2025-04-04
Type
Other
Language
en_US
Keywords
Molecular docking simulation , SARS-CoV-2 antiviral inhibitors , Drug binding affinity analysis
Alternative Title
Abstract
The study uses computational techniques, specifically molecular docking and molecular dynamics simulations, to identify potential inhibitors for SARS-CoV-2. The study focuses on the human ACE2 receptor, which binds to the SARS-CoV-2 spike protein. The aim is to identify the most effective binding scores for each drug, allowing a comparative analysis of their potencies against known antiviral agents. This approach aims to explore innovative drug candidates for natural COVID-19 treatments.
Description
Department of Biomedical Engineering,
School of Engineering,
UB Rise 2025