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SARS-CoV-2 virus outbreak poses a major threat to humans worldwide due to its highly contagious nature. In this study, molecular docking, molecular dynamics, and structure-activity relationship are employed to assess the binding affinity and interaction of 76 prescription drugs against RNA dependent RNA polymerase (RdRp) and Main Protease (Mpro) of SARS-CoV-2. The RNA-dependent RNA polymerase is a vital enzyme of coronavirus replication/transcription complex whereas the main protease acts on the proteolysis of replicase polyproteins. Among 76 prescription antiviral drugs, four drugs (Raltegravir, Simeprevir, Cobicistat, and Daclatasvir) that are previously used for human immunodeficiency virus (HIV), hepatitis C virus (HCV), Ebola, and Marburg virus show higher binding energy and strong interaction with active sites of the receptor proteins. To explore the dynamic nature of the interaction, 100 ns molecular dynamics (MD) simulation is performed on the selected protein-drug complexes and apo-protein. Binding free energy of the selected drugs is performed by MM/PBSA. Besides docking and dynamics, partial least square (PLS) regression method is applied for the quantitative structure activity relationship to generate and predict the binding energy for drugs. PLS regression satisfactorily predicts the binding energy of the effective antiviral drugs compared to binding energy achieved from molecular docking with a precision of 85%. This study highly recommends researchers to screen these potential drugs in vitro and in vivo against SARS-CoV-2 for further validation of utility.

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Ternary complexes of vanadium(IV) and titanium(IV) containing macrocyclic chelate ring were synthesized from dibasic tetra‐dentate Schiff bases as primary (LH2) and succinic acid (SA) as secondary ligand. Their stable formation was confirmed on the basis of spectro‐analytical evidences and octahedral geometry has been proposed for mononuclear ternary complexes, [M(L)SA] (M = Ti4+, V4+). The proposed structure of the complexes has been optimized by quantum mechanical calculations. Some of the complexes have good antioxidant property and considerable inhibition capacity against selected pathogenic microorganisms. Molecular docking of a ligand against SARS‐CoV‐2 main protease (6 LU7) revealed binding affinity comparable to chloroquine used as standard. The ADMET analysis showed that it is noncarcinogenic and less toxic indicating as good candidate against SARS‐CoV‐2 infection.