MOLECULAR DOCKING AND BIOACTIVITY STUDIES OF COVALENT INHIBITORS TARGETING RDRP OF SARS-COV-2
G. Koteswara Reddy, Nikhil Reddy V., Nadeem Siddiqui, Siva Reddy G., Ankit Renukuntla, Naveen Panjala · RASAYAN Journal of Chemistry · 2022
The objective of the study was to examine the compounds which inhibit the enzyme RNA-Dependent RNA-Polymerase (RdRp) of SARS-CoV-2. In this study, we collected 120 similar compounds of Remdesivir, Favipiravir, Novobiocin, and Cortisone inhibitors from PubChem and docked them within the RdRp enzyme using Patchdock/ Firedock server. Seven compounds were screened based on binding affinity and binding mode analysis and further studied the covalent and hydrogen interaction networks using Ligplot+ software. Moreover, the pharmacore properties and bioactivity of the compounds were analyzed with molinspiration cheminformatics software. In this study, we identified the compounds 56832851, 134443512, and 5745 have more binding affinity and mostly covalent/H-bonding interactions occurred with side chain residues Asp161 (B)-Trp187 (B)-Thr367 (A)-Arg377 (A)-Asn387 (A)-Glu588 (A) of RdRp. Furthermore, these three compounds showed up drug-likeness and biologically active, though further in-vitro investigations are needed