Andrographolide induces anti-SARS-CoV-2 response through host-directed mechanism: an in silico study – supplementary data
Aim: Considering the present alarming situation of COVID-19 pandemic, we concentrated on evaluating
the efficacy of a novel natural antiviral drug-candidate andrographolide against SARS-CoV-2 through an
in silico model of study. Materials & methods: Interaction of andrographolide against the major host
molecules that are responsible for SARS-CoV-2 pathogenesis were determined using bio-computational
tools, in other words, molecular docking, molecular dynamics simulation and pharmacodynamics–
pharmacokinetics analysis. Result: Computational findings represent that andrographolide efficiently
interacts with the major human–host-associated putative drug-targets of viral-entry points like furin
(-10.54 kcal/mol), TMPRSS-2 (-9.50 kcal/mol), ACE2 (-8.99 kcal/mol) and Cathepsin L (-8.98 kcal/mol).
Moreover, it also blocks the inflammatory regulators including TLR4-MD2 and IL-6, which promote virusinduced
inflammation leading to cytokine storm in the host body. Conclusion: This work elucidates
that, the candidature of andrographolide can be utilized as a potent natural agent for the therapeutic
intervention of SARS-CoV-2 through host-directed treatment.