(±)-GOSSYPOLNING CDK2 VA SARS-COV-2 MPRO OQSILLARI BILAN KOMPLEKSLARINING MOLEKULYAR DINAMIK TADQIQOTLARI
This study presents molecular docking and molecular dynamics (MD) analyses of the interactions between (±)-gossypol (Gp) and two biologically important target proteins: the SARS-CoV-2 main protease (Mpro) and cyclin-dependent kinase 2 (CDK2). The molecular docking results showed that both isomers occupied similar binding regions and were therefore selected for MD simulations. The MD results demonstrated that PGp and MGp formed stable complexes with targets, exhibiting comparable conformational stability, binding modes, and trajectory convergence throughout the simulations. In addition, MM(PB/GB)SA free-energy calculations indicated that PGp and MGp possess similar binding affinities toward both Mpro and CDK2
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