Insilico Analysis of Quercetin Derivatives Against Covid Nonstructural Protein

Abstract

Covid 19 emerged in Wuhan, China in 2019 and spread across the world causing severe problem for animals including human. It is important to develop a potent drug for covid from natural source because variants emerge every day. The present work aims to develop an inhibiter for Covid spike protein ID 6W4H from the derivatives of natural flavonoid Quercetin. as ligand molecules. Towards this insilico docking analysis was performed using Auto Dock 1.5.6 on spike protein downloaded from RCS PDB with quercetin ligands taken from PubChem database. Best docking pose for ligand protein interaction and docking affinity values were calculated. Binding affinity ranging from -9.6 Kcal/mol and -13.5 K cal/mol was obtained for the libands studied. The highest binding affinity was shown by ligand 3-rhamnosyl-glucosyl quercetin and can be further developed as inhibitor for the protein. Other ligand also can act as potent inhibitor for targeted protein.The toxicitystudy of ligand molecules were carried out by protox II and all ligands except quercetin dihydrate and methyl quercetin were found to fall under less toxicity class 5. The study demonstrated the potential of quercetin as an inhibitor against against Covid spike protein.