Targeting NSP-13 protein of SARS CoV-2 with selected natural compounds: An in-silico approach.

SARS-CoV-2 swiftly spread in Wuhan, China, leading to a pandemic crisis worldwide. Genome sequence analysis of this virus revealed a close analogy with its closely related strains, SARS-COV and MERS-COV. In the case of SARS-CoV-2, Nonstructural protein 13 (NSP13), also known as helicase, has been identified as a target for reducing the severity of infection due to its high sequence conservation and essential role in viral replication. NSP13 helicase structure in SARS-CoV-2 differs only by one amino acid from the SARS-CoV helicase structure. Targeting NSP13 with natural compounds holds significant potential for developing safe and effective antiviral therapies utilizing advanced computational approaches. The properties of 8 different natural compounds, i.e. Imidazole, Pyrrole, Tropolone, Benzotriazole, Imidazodiazepine, Phenothiazine, Acridone and Bananin were screened by applying Lipinski's rule of five, ADME (absorption, distribution, metabolism, and excretion) properties, and Radar plots to discover their drug efficacy at a target site, safety, and absorption. Docking studies confirmed Bananin with a binding affinity of -7 kcal/mol as a potential inhibitor of NSP13 of SARS-CoV-2 with better pharmacokinetics, drug likeliness, and oral bioavailability. Based on the in silico study, it is suggested that Bananin shows promising effects against NSP13 protein, forming a maximum number of hydrogen bonds exhibiting higher binding affinity. This stronger affinity indicates a stronger interaction between the compound and its target, potentially leading to enhanced biological activity and therapeutic efficacy. This novel study has unlocked the door for a prospective SARS-CoV-2 inhibition strategy and developing antiviral interventions targeting NSP13 based on molecular docking. [ABSTRACT FROM AUTHOR]