Molecular in silico docking interventions in various SARS-CoV-2 receptor targets involving bioactive herbal compounds of Andrographis paniculata (Burm. f.) Nees against COVID-19

Sahithya, M. D.; Srinath, M.; Kumar, B. C.; Giri, C. C.

Andrographis paniculata Burm.f. Nees is a medicinal plant of huge pharmaceutical value, having antiviral, anti-inflammatory properties and it was also referred to as a ..under drug in the Spanish Flu pandemic during 1918 for arresting the viral growth or spread. Due to the lack of proper available vaccine and side effects of the drugs, we need an effective alternative strategy for the COVID-19 treatment and management. Bioactive secondary metabolites from this plant were docked to various targets of SARS-CoV-2 and the binding energies were compared with two reference drugs, nelfinavir and hydroxychloroquine. In silico pharmacophysical properties and toxicity predictions revealed out of 17 compounds from A. paniculata, 9 compounds, namely;andrographolide, andrographic acid, neoandrographolide, 14-deoxyandrographolide, 14-deoxy 11, 12-didehydroandrogra-pholide, onysilin, 14-deoxy 14, 15-dehydroandrographolide, 3, 4-dicaffeoylquinic acid and isoandrographolide have shown higher inhibition at multiple targets. Further, they have shown superior permeability, bioavailability properties and low levels of toxicity. Hence, the bioactive compounds from A. paniculata could be effective candidates for drug designing and could be the choice of traditional therapeutic option against COVID-19. Use of A. paniculata active constituents for the patients in the initial stages of infection may prevent its transition into severe symptoms.