Abstract :

Several antiviral drugs and their inhibitory effects against Severe Acute Respiratory Syndrome Coronavirus - 2 (SARS CoV-2) were studied by using in silico studies. Atazanavir (ATZ) and its Hyaluronic Acid conjugated drug (HA-ATZ) are potentially inhibiting the viral replication and the present study elucidates the binding efficiency of the selected drugs on the Mpro (6M03), PLpro (6W9C), and ACE-2 (1R42) of SARS CoV-2. The crystallographic structure of Mpro, PLpro and ACE-2 available in the Protein Data Bank are the promising targets used for the present investigation. Autodock and cygwin tools are used to perform these docking experiments. The mean binding values observed in the ATA-HA trial with PLpro showed a minimum binding energy of -9.3 kcal/mol. Hyaluronic acid, an anionic polysaccharide appeared with CD44 receptors used to form conjugate the drug Atazanavir and specifically targeted drug delivery. Pharmacokinetic properties and docking scores were found to be favorable for the conjugated drugs. It is evidenced that the newly proposed conjugated drug can be used for further studies to improve the potential targets to control SARS-CoV-2.