In Silico Docking Analysis of Poly Herbal Formulation Aadathodai Kudineer used in Siddha medicine in inhibiting Main Protease and ACE2 Receptor Spike protein SARS-CoV-2

摘要

Corona virus disease (COVID-19) is an infectious pandemic disease caused by the newly discovered novel corona virus. World Health Organization has declared the global health emergency due to COVID19 outbreak. Currently, there is no specific treatment or vaccine for fighting against this infectious disease. Aadathodai Kudineer is a drug indicated for Iya Erumal, Kozhai Kattu, Kabasuram. Upon the mortality and severity of the disease COVID19, we tried to identify the possible inhibition of phytocomponents of Aadathodai Kudineer in inhibiting Main Protease and ACE2 Receptor Spike protein SARS-CoV-2 through molecular docking studies. Methodology: In Silico molecular docking analysis was performed for phytocomponents present in the Aadathodai Kudineer formulation for targets main protease and ACE2 Receptor Spike protein, PDB ID: 6LU7 and PDB ID: 2AJF using Autodock tool. ADME properties was also predicted for all the above compounds. Results: Among the 9 active Phytocompounds present in the Aadathodai Kudineer formulation, Lupeol showed high binding affinity with COVID19 main protease and ACE2 receptor which shows the promising contrivance of protease inhibition. The ADME suggested that the formulation is free from toxic. Conclusion: The phytocomponents showed possible affinity towards these targets and has the lead molecules that inhibits COVID19 main protease and ACE2 receptor.