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Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents.
Mody, Vicky; Ho, Joanna; Wills, Savannah; Mawri, Ahmed; Lawson, Latasha; Ebert, Maximilian C C J C; Fortin, Guillaume M; Rayalam, Srujana; Taval, Shashidharamurthy.
  • Mody V; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Ho J; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Wills S; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Mawri A; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Lawson L; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Ebert MCCJC; Chemical Computing Group, 910-1010 Sherbrooke W, Montreal, QC, H3A 2R7, Canada.
  • Fortin GM; Chemical Computing Group, 910-1010 Sherbrooke W, Montreal, QC, H3A 2R7, Canada.
  • Rayalam S; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA.
  • Taval S; Department of Pharmaceutical Sciences, School of Pharmacy, Philadelphia College of Osteopathic Medicine - Georgia Campus, Suwanee, GA, USA. rangaiahsh@pcom.edu.
Commun Biol ; 4(1): 93, 2021 01 20.
Article in English | MEDLINE | ID: covidwho-1301188
ABSTRACT
Emerging outbreak of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection is a major threat to public health. The morbidity is increasing due to lack of SARS-CoV-2 specific drugs. Herein, we have identified potential drugs that target the 3-chymotrypsin like protease (3CLpro), the main protease that is pivotal for the replication of SARS-CoV-2. Computational molecular modeling was used to screen 3987 FDA approved drugs, and 47 drugs were selected to study their inhibitory effects on SARS-CoV-2 specific 3CLpro enzyme in vitro. Our results indicate that boceprevir, ombitasvir, paritaprevir, tipranavir, ivermectin, and micafungin exhibited inhibitory effect towards 3CLpro enzymatic activity. The 100 ns molecular dynamics simulation studies showed that ivermectin may require homodimeric form of 3CLpro enzyme for its inhibitory activity. In summary, these molecules could be useful to develop highly specific therapeutically viable drugs to inhibit the SARS-CoV-2 replication either alone or in combination with drugs specific for other SARS-CoV-2 viral targets.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Virus Replication / Cysteine Proteinase Inhibitors / Drug Discovery / Coronavirus 3C Proteases / SARS-CoV-2 / COVID-19 Drug Treatment Limits: Humans Language: English Journal: Commun Biol Year: 2021 Document Type: Article Affiliation country: S42003-020-01577-x

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Virus Replication / Cysteine Proteinase Inhibitors / Drug Discovery / Coronavirus 3C Proteases / SARS-CoV-2 / COVID-19 Drug Treatment Limits: Humans Language: English Journal: Commun Biol Year: 2021 Document Type: Article Affiliation country: S42003-020-01577-x