Biological and Medicinal Chemistry

pH Dependent Differential Binding Behavior of Prtotease Inhibitor Molecular Drugs for SARS-COV-2


In this research we used the structure of SARS-CoV-2 main protease (Mpro) for docking with Anti-HIV protease inhibitor drug molecules within pH 4-8. By carrying out the variance analysis of binding energies at pH 4-8, it was revealed that the binding energy and mode of interaction of the potential ligands with SARS-CoV-2 Mpro, was dependent on variation of pH. We found out that two of the selected protease inhibitors have differential binding characteristics with changing pH hence their binding energies and mode of interaction depends upon intracellular pH. This differential binding behavior can lead to development of pH selective potent drug molecules for binding with viral protease at lowered intracellular pH of virus infected cell.


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