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Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study.
Refaey, Rana H; El-Ashrey, Mohamed K; Nissan, Yassin M.
  • Refaey RH; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt.
  • El-Ashrey MK; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Kasr Elini St., Cairo, 11562, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University (ERU), Cairo, Egypt. Electronic address: mohamed.elashrey@pharma.cu.edu.eg.
  • Nissan YM; Pharmaceutical Chemistry Department, Faculty of Pharmacy, October University for Modern Sciences and Arts (MSA), Giza, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, Kasr Elini St., Cairo, 11562, Egypt.
Virology ; 554: 48-54, 2021 02.
Article in English | MEDLINE | ID: covidwho-989369
ABSTRACT
The COVID-19 pandemic has urged for the repurposing of existing drugs for rapid management and treatment. Renin inhibitors down regulation of ACE2, which is an essential receptor for SARS-CoV-2 infection that is responsible for COVID-19, in addition to their ability to act as protease inhibitors were encouraging aspects for their investigation as possible inhibitors of main protease of SARS-CoV-2 via computational studies. A Pharmacophore model was generated using the newly released SARS-COV-2 main protease inhibitors. Virtual screening was performed on renin inhibitors, and Drug likeness filter identified remikiren and 0IU as hits. Molecular docking for both compounds showed that the orally active renin inhibitor remikiren (Ro 42-5892) of Hoffmann-La Roche exhibited good molecular interaction with Cys145 and His41 in the catalytic site of SARS-CoV-2 main protease. Molecular dynamics simulation suggested that the drug is stable in the active site of the enzyme.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Renin / Drug Repositioning / Coronavirus 3C Proteases / SARS-CoV-2 Language: English Journal: Virology Year: 2021 Document Type: Article Affiliation country: J.virol.2020.12.008

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Protease Inhibitors / Renin / Drug Repositioning / Coronavirus 3C Proteases / SARS-CoV-2 Language: English Journal: Virology Year: 2021 Document Type: Article Affiliation country: J.virol.2020.12.008