Target SARS-CoV-2: computation of binding energies with drugs of dexamethasone/umifenovir by molecular dynamics using OPLS-AA force field

In recent times, myriads of public have been infected with a novel SARS-CoV-2, and the fatality toll has reached thousands mounting step by step, which is major crisis in world. The challenge for this burning issue pertinent to repurposed medicines prevent coronavirus immense concern all scientists around globe until arrival vaccine. Because global high priority rating on search drugs outfits clinical suitability unique theoretical methodology proposed. approach based explorations biothermodynamics computed via molecular dynamics, root-mean-square deviation (RMSD), radius gyration (Rg) interactions. This tested umifenovir/dexamethasone (SARS-CoV-2) main protease. exploration not only suggested presence strong interactions between (SARS-CoV-2 + umifenovir/dexamethasone) but also emphasized dexamethasone over umifenovir treat SARS-CoV-2. supremacy well supported results trials COVID-19 therapeutic approved management guidelines countries. Thus, work will pave way incremental advancement towards future design development more specific inhibitors treatment SARS-CoV-2 infection humans.