Computational Discovery of Potent Imidazole Derivatives as Inhibitors of SARS-CoV-2 Main Protease: An Integrated Approach Combining Molecular Dynamics and Binding Affinity Analysis
Benjamin Babalola,
Abayomi Adegboyega
Abstract:One of the most pressing challenges associated with SARS treatment is the emergence of new variants that may be transmissible, causing more severe disease or being resistant to the current standard of treatment. This study aimed to identify potential drug candidates from newly synthesized imidazole derivatives against SARS-CoV-2 Main Protease (Mpro), a crucial drug target for treating viral infection, using a computational approach that integrated molecular docking and dynamics simulation. In this study, we ut… Show more
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