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
  • 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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