Phytochemical Screening of Adathodai Kudineer A Siddha Herbal concoction and Evaluation of its binding affinity with SARS-CoV-2 Spike Protein and ACE2 Receptor Spike protein Complex through Molecular Docking in silico approach

Abstract

Adathodai kudineer (AK) a Classical Siddha formulation is used to treat various fevers which cause moderate to severe acute respiratory symptoms as is indicated in the text. GC-MS analysis was carried out to identify the presence of potent lead molecules in AK against novel corona virus. The aqueous extract has shown the following bioactive compounds such as Napthalene, Benzene Propanol, Benzene Acetic Acid, Furazan-3-amine, Pyrazol-4-Carboxylic acid, 2(3H) Furanone. The ethanolic extract of AK exhibited the molecular compounds such as Eucalyptol, Toluene, 2-Carene, Alpha-Copaene, 1,6-Cyclodecadiene, Aromadendrene, Gamma-murolene, Beta-copaene, Cubebol, Selina-3,7 (11) - Diene, 2-Butanone. Molecular docking is a powerful approach in current trends to identify the possibility of pharmacological effects of medicinal compounds which could be exerted over their Corresponding Protein targets which are relevant for causing disease. Using Auto dock Vina Software, the biomolecules of AK were analyzed through molecular docking against SARS-CoV-2 Spike Protein (PDB ID 6LU7) and SARS-CoV-2 Spike Protein – ACE 2 receptor complex (6LZG). ADME properties were also recorded for the aqueous and ethanolic extracts of AK compounds using online tool SWISS ADME. The binding energy observed were of the order: -10.9 Kcal/mol, -8.0 Kcal/mol, -7.8 Kcal/mol for the compounds Alpha-Copaene, Gamma-Murolene, Selina-3,7 (11)–Diene respectively towards the protein target 6LZG and -8.2 Kcal/mol, -6.6 Kcal/Mol, -6.5 Kcal/Mol, for the compounds Alpha-Copaene, Cubebol, Aromadendrene respectively towards for the target 6LU7. These findings confirm that the Siddha formulation Adathodai Kudineer has some potent activity against SARS-CoV-2 Virus COVID19 disease.