In:
Universal Journal of Pharmaceutical Research, Society of Pharmaceutical Tecnocrats, ( 2022-11-15)
Abstract:
Aim and Objective: After the COVID-19 outbreak, drug repurposing has emerged as an effective and fast approach for combating the SARS-CoV-2 crisis. in this work, computational drug repurposing has been utilized to identify new SARS-CoV-2Mpro inhibitors.
Methods: Comparative molecular docking studies were used to evaluate the activity of the commercially available oral antiviral drug simeprevir and its degradation products (compounds 1–5) against the main protease (Mpro)of SARS-CoV-2 (PDB ID: 6lu7; resolution: 2.16 Å). Moreover, the ADMET and in-silico toxicity properties of the acidic (compounds 1–3) and oxidative (compounds 4 and 5) degradation products of simeprevir were predicted. Results: Docking studies revealed good binding affinities for compounds (1–5) against Mpro of SARS-CoV-2, with binding free energies ranging from −6.23 to −7.65 kcal/mol. The acidic degradant 2 exhibited the best affinity and was superior to simeprevir and a natural ligand. All compounds were expected to be safe to the CNS. Conclusion: Compounds 1, 4, and 5 were expected to possess good human intestinal absorption, whereas compounds 2 and 3 appeared to have moderate intestinal absorption.
Peer Review History:
Received: 1 September 2022; Revised: 11 October; Accepted: 6 November, Available online: 15 November 2022 Academic Editor: Dr. DANIYAN Oluwatoyin Michael, Obafemi Awolowo University, ILE-IFE, Nigeria, toyinpharm@gmail.com
Received file: Reviewer's Comments: Average Peer review marks at initial stage: 5.5/10
Average Peer review marks at publication stage: 7.0/10 Reviewers:
Dr. Gehan Fawzy Abdel Raoof Kandeel, Pharmacognosy Department, National Research Centre, Dokki, 12622, Giza, Egypt, gehankandeel9@yahoo.com Dr. Nicola Micale, University of Messina, Italy, nmicale@unime.it
Prof. Cyprian Ogbonna ONYEJI, Obafemi Awolowo University, Ile-Ife, Nigeria, conyeji@oauife.edu.ng Similar Articles:
USE OF COLCHICINE TO COUNTERACT THE STRONG HYPERINFLAMMATORY STATE INDUCED BY SARS-COV-2 THE ROLE OF ANTICOAGULANTS AND ANTIPLATELETS IN PROPHYLAXIS AND/OR TREATMENT OF SEVERE SARS-COV-2 INFECTION
Type of Medium:
Online Resource
ISSN:
2456-8058
DOI:
10.22270/ujpr.v7i5.837
Language:
Unknown
Publisher:
Society of Pharmaceutical Tecnocrats
Publication Date:
2022
detail.hit.zdb_id:
2940965-2
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