A Molecular Docking Investigation of SARS- CoV-2’s Main Protease against Phytocomponents of <i>Siddha</i> Formulation <i>Vishasura Kudineer</i>

Abstract

Background: Covid-19 disease is a Wuhan, China originated acute viral respiratory illness. Even though the development of numerous vaccines, the threat of the Covid-19 virus endures nearly two years after the outbreak. The new mutant strain omicron has now spread to several countries. As a result, newer antiviral therapy is required to overcome this scenario. Objective: This study is aimed at phytocomponents in the Siddha formulation, Vishasura Kudineer (VSK), it is widely used to manage fever and respiratory ailments and may be effective in combating the ongoing pandemic of novel coronavirus disease. Methodology: The principal protease 3CLpro of this new Coronavirus (SARS-CoV-2) is a possible focus for therapeutic development since it plays a major part in disease transmission. Molecular docking investigation for all active Phytocomponents found in the Siddha formulation Vishasura Kudineer with possible targets was carried in the major Protease of SARS-CoV-2 (PDB ID:6LU7). AutoDockTools was used to design and optimize the ligand structures. Results: Molecular docking of the 9 bioactive phytocomponents as Santalic acids (-6.39), Nimbolide (-6.38), Rutin, Aristolochic acid (-6.95), Glabridin (-7.53), Indirubin (-7.23), Sabinene (-5.36), β-vetivenene (-6.79), and Zingiberene (-6.47) from in the Siddha sastric formulation, Vishasura Kudineer performed on the SARS-CoV-2 Main Protease protein’s active site (PDB ID: 6LU7). These phytochemicals had significant molecular interaction with the active residues, indicating their distinct inhibitory potencies. Conclusion: Whether this Siddha formulation could be used to effectively treat and manage COVID-19 and its variants, further research and clinical studies need to be done.