Exploring structurally diverse plant secondary metabolites as a potential source of drug targeting different molecular mechanisms of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) pathogenesis: An in silico approach

Puttaswamy Hariprasad, Hittanahallikoppal Gajendramurthy Gowtham, Monu Ojha, Ajay Yadav, Gourav Choudhir, Vasantharaja Raguraman, Bhani Kongkham, Koushalya Selvaraju, Shazia Shareef, Priyanka Gehlot, Faiz Ahamed, Leena Chauhan

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Received date: 21st May 2020

Plants are endowed with a large pool of structurally diverse small molecules known as secondary metabolites. Present study aims to virtually screen these plant secondary metabolites (PSM) for their possible anti-SARS-CoV-2 properties targeting four proteins/ enzymes which govern viral pathogenesis. Results of molecular docking (4,704 ligands against four target proteins) and data analysis revealed a unique pattern of structurally similar PSM interacting with the target proteins. Among the top-ranked PSM with lower binding energy (BE), >50% were triterpenoids against viral spike protein, >32% were flavonoids and their glycoside against human transmembrane serine protease, >16% were flavonol glycosides and >16% were anthocyanidine against viral main protease and >13% were flavonol glycoside against viral RNA-dependent RNA polymerase. The primary concern about these PSM is their bioavailability. However, several PSM recorded higher bioavailability score and found fulfilling drug-likeness characters as per Lipinski's rule. Natural occurrence, bio-transformation, bioavailability of selected PSM and their interaction with the target site of selected proteins were discussed in detail. Further, we hypothesized the use of selected PSM to cure the COVID-19 by inhibiting the process of viral host cell recognition, entry and replication in host cell. However, these PSM need thorough in vitro and in vivo evaluation before taking them to clinical trials.

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This is an abstract of a preprint hosted on a preprint server, which is currently undergoing peer review at Scientific Reports. The findings have yet to be thoroughly evaluated, nor has a decision on ultimate publication been made. Therefore, the results reported should not be considered conclusive, and these findings should not be used to inform clinical practice, or public health policy, or be promoted as verified information.



Scientific Reports

Nature Research, Springer Nature