TO STUDY THE MOLECULAR DOCKING OF OMICRON VARIANT WITH SEVERAL ANTIMICROBIAL DRUGS USING AutoDock TOOLS

A new SARS-CoV-2 variant of concern (VoC) omicron was reported. The Omicron was initially discovered in Botswana and South Africa, and it is rapidly spreading throughout the world. As of December 16, 2021, it had spread to five continents.More than 30 mutations overlap with those in the alpha, beta, gamma, or delta VoCs. These deletions and mutations are known to lead to increased transmissibility, higher viral binding affinity, and higher antibody escape. Molecular docking is a technique of virtual simulation which is used to model the interaction between a small molecule and a protein at the atomic level. This technique is also used to characterize the behavior of the small molecules in the binding site of target protein. Molecular docking is a computational technique to study the interaction between a target receptor and ligand at the molecular level and allows ranking of the legends by assessing their binding affinity towards the receptor using various scoring functions. The docking process involves two basic steps -prediction of the ligand conformation and 2nd is binding of ligand within a target active site with accuracy that’ why it technique is commonly used in structure-based drug design (SBDD). Steps of molecular Docking are Protein structure preparation, the top five medications, based on their binding energy, and were chosen from a pool of 50 drugs as Dihydroergotamine, Ergotamine, Nofamostat, Methylergonovine, and Clarithromycin.