Molecular Docking and the Pharmacokinetic Properties of the Anti-Viral Compounds Towards SARS-CoV- An In-silico Approach

Abstract

The main aim of this study is to determine the bioactive compounds which have drug-like properties and has the potential to combat the spike-glycoprotein of SARS-CoV-2. The 6LXT protein of covid-19 was chosen from the protein data bank as a target protein. The compounds which are potentially capable to bind with the target were picked from the PubChem database and docked using the tool Autodock 4.2. Molecular docking of the molecules was done with the best conformations of the ligands and grid size was selected according to the hit compounds' interaction with the target protein. The ligand binding sites with the target molecules were predicted using MetaPocket 2.0. The docking Score of 50 compounds wascarried out and also toxicity studies were carried out. The compounds selected were calculated to identify the best conformations having drug-likeness properties. The top 10 compounds were chosen for the structure-activity relationship based on their binding interactions with the protein and ligand. The ligands then underwent the pharmacokinetic analysis followed by Lipinski's and all the results were finalized and categorized. ManzamineA, Imatinib, and basotinib were elected as the peak compounds with the binding energy -9.01kcal/mol, -8.71kcal/mol, and -8.01kcal/mol.