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Andrographolide induces anti-SARS-CoV-2 response through host-directed mechanism: an in silico study – supplementary data

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posted on 2022-07-04, 07:15 authored by Bhabani Shankar Das, Nabarun Chandra Das, Shasank Sekhar Swain, Suprabhat Mukherjee, Debapriya Bhattacharya

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.