An in-silico Evaluation of Some Schiff bases for Their Potency Against SARS-CoV-2 Main Protease, PASS Prediction and ADMET Studies

Abstract

SARS-CoV-2 has created an agonizing pandemic situation all over the world. The inhibition of SARS-CoV-2 main protease (Mpro) by the blockage of viral replication is considered an important drug target to the many researchers working to discover specific drugs for COVID-19 treatment. Schiff bases being documented to possess antimicrobial properties might be investigated as the candidate against COVID-19. Bioactivities of some symmetrical bis-Schiff bases were evaluated using computational studies on the basis of binding affinity, PASS prediction and ADMET study. On the basis of binding affinity, it is concluded that among eighteen tested ligands 2, 5, 8, 16, 17 showed excellent, ligands 4, 6, 18 showed good and the remaining ligands showed moderate inhibition against SARS-CoV-2 Mpro (6LU7) compared to a prescribed anti-Covid-19 drug, hydroxychloroquine (HCQ). PASS prediction revealed some of Schiff bases to have good anti-carcinogenic, anti-tuberculosis, antifungal, and antiviral activities. ADMET study predicted them to be non-toxic and harmless indicating that Schiff bases may act as a promising drug candidate for the treatment of COVID-19.