In Silico Analysis of Active Compounds from Siddha Herbal Infusion of Ammaiyar Koondhal Kudineer (Akk) Against SARS-CoV-2 Spike Protein and Its ACE2 Receptor Complex

Abstract

Background: The disease COVID19 is killing and threatening numerous human individuals all over the world. Traditional Siddha drug Ammaiyar Koondhal Kudineer (Akk) which was formulated by sage Therar. Since 1000 years ago was indicated to treat toxic fever. While considering the mortality and severity of the disease COVID19, we attempted to identify the possible inhibition of bioactive components of Siddha medicine Akk against COVID 19 protease through molecular docking studies.

Methodology: In Silico, molecular docking analysis was performed for all the active compounds present in the herbals of Akk formulation with two potential targets, PDB id: 6LU7 SARS CoV-2 spike protein and PDB id: 6LZG Spike protein complexed with human Angiotensin-converting enzyme 2 (ACE2) receptor using Autodock Vina. ADME properties were also predicted for all the above compounds.

Results: Among the16 active compounds present in the Siddha formulation Akk, Chebulagic acid has a high binding affinity with COVID19 protease in both its free and ACE2 complexed form. Suggesting a possible mechanism of protease inhibition. Although, there is further scope of in silico work with other possible targets of SARS-CoV2 to suggest any possible mechanism of inhibition.

Conclusion: Although the compounds in Akk show high binding affinity with these targets we strongly suggest that Akk may be only used as prescribed in Sastric Siddha text in treating patients affected with corona viral disease 19 and Further the efficacy of the active compounds like chebulagic acid should be further tested in vitro before being recommended as a drug.

Note: Funding: This study was supported by National institute of siddha for providing collection of data pertaining to active compounds in herbal medicine. We also appreciate the support rendered by SRMIST for infrastructural facilities provided.

Conflict of Interest: There exists no conflict of interest between the authors.

Ethical Approval: No animal or clinical work involved in this study and hence requires no ethical approval.

Keywords: COVID19, Ammaiyar Koondhal Kudineer, Molecular docking, ADME, Siddha medicine