Inhibitory efficiency of quinazoline derivatives against SARS-CoV-2: virtual screening and molecular dynamics study

After spreading worldwide, SARS-CoV-2 became a big threat to human civilization as no effective treatment is available till now. People are suffering from this COVID 19 pandemic even after the development of the vaccine which demands the development of antiviral drugs against this deadly virus. In this research, 17 biologically active quinazoline derivatives are virtually screened with the Mpro, PLpro, RdRp, and Spike proteins of SARS-CoV-2. ADMET, toxicity, and drug-likeness properties of these compounds are also checked. MD-simulation studies were performed with the most effective compound (Q_16) of the selected derivatives against SARS-CoV-2 as suggested by the molecular docking study. RMSD, RMSF, radius of gyration and solvent accessible surface area analysis also confirmed the effective binding of this compound with selected SARS-CoV-2 proteins. We believe that the inhibitory efficiency of this quinazoline derivative will help to develop the therapeutic treatment against SARS-CoV-2.