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

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

  • Mol Divers. 2023 Apr;27(2):619-633. doi: 10.1007/s11030-022-10441-5.
Ravi S Manhas # 1 2,  Harshita Tiwari # 3 2,  Mateen Noor 4 2,  Ajaz Ahmed 3 2,  Jyoti Vishwakarma 5 2,  Raja B M Tripathi 5 2,  Ravishankar Ramachandran 5 2,  Sreedhar Madishetti 4 2,  Debaraj Mukherjee 3 2,  Amit Nargotra 6 7,  Asha Chaubey 8 9
Affiliations

Affiliations

  • 1 Fermentation & Microbial Biotechnology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India.
  • 2 Academy of Scientific and Innovative Research, CSIR- Human Resource Development Centre, Campus Ghaziabad, Ghaziabad, 201002, India.
  • 3 Natural Products & Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India.
  • 4 Pharmacology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India.
  • 5 Division of Biochemistry and Structural Biology, CSIR- Central Drug Research Institute, Lucknow, 226031, India.
  • 6 Natural Products & Medicinal Chemistry Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India. [email protected].
  • 7 Academy of Scientific and Innovative Research, CSIR- Human Resource Development Centre, Campus Ghaziabad, Ghaziabad, 201002, India. [email protected].
  • 8 Fermentation & Microbial Biotechnology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu, 180001, India. [email protected].
  • 9 Academy of Scientific and Innovative Research, CSIR- Human Resource Development Centre, Campus Ghaziabad, Ghaziabad, 201002, India. [email protected].
  • # Contributed equally.
PMID: 35622309 DOI: 10.1007/s11030-022-10441-5
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.

Keywords

COVID-19 target; In silico; Main protease (Mpro); SARS-CoV-2; Setomimycin.

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