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Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation.


ABSTRACT: COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a worldwide crisis. In view of emerging variants time to time, there is a pressing need of effective COVID-19 therapeutics. Setomimycin, a rare tetrahydroanthracene antibiotic, remained unexplored for its therapeutic uses. Herein, we report our investigations on the potential of setomimycin as COVID-19 therapeutic. Pure setomimycin was isolated from Streptomyces sp. strain RA-WS2 from NW Himalayan region followed by establishing in silico as well as in vitro anti-SARS-CoV-2 property of the compound against SARS-CoV-2 main protease (Mpro). It was found that the compound targets Mpro enzyme with an IC50 value of 12.02 ± 0.046 μM. The molecular docking study revealed that the compound targets Glu166 residue of Mpro enzyme, hence preventing dimerization of SARS-CoV-2 Mpro monomer. Additionally, the compound also exhibited anti-inflammatory and anti-oxidant property, suggesting that setomimycin may be a viable option for application against COVID-19 infections.

SUBMITTER: Manhas RS 

PROVIDER: S-EPMC9136828 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation.

Manhas Ravi S RS   Tiwari Harshita H   Noor Mateen M   Ahmed Ajaz A   Vishwakarma Jyoti J   Tripathi Raja B M RBM   Ramachandran Ravishankar R   Madishetti Sreedhar S   Mukherjee Debaraj D   Nargotra Amit A   Chaubey Asha A  

Molecular diversity 20220527 2


COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a worldwide crisis. In view of emerging variants time to time, there is a pressing need of effective COVID-19 therapeutics. Setomimycin, a rare tetrahydroanthracene antibiotic, remained unexplored for its therapeutic uses. Herein, we report our investigations on the potential of setomimycin as COVID-19 therapeutic. Pure setomimycin was isolated from Streptomyces sp. strain RA-WS2 from NW Himalayan region followed by establishing in sili  ...[more]

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