_1668495288 20221115065448000 Editor editor.jddt@gmail.com Universal Journal of Pharmaceutical Research Universal Journal of Pharmaceutical Research Univ J Pharm Res 2456-8058 11 15 2022 Mohammed Farrag El-Behairy https://orcid.org/0000-0001-7843-1423 Marwa AA Fayed https://orcid.org/0000-0001-5609-7436 Rasha M. Ahmed https://orcid.org/0000-0001-8256-6582 Inas A. Abdallah https://orcid.org/0000-0002-4207-0985 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 11 15 2022 http://creativecommons.org/licenses/by-nc/4.0 10.22270/ujpr.v7i5.837 https://www.ujpr.org/index.php/journal/article/view/837 https://www.ujpr.org/index.php/journal/article/download/837/1278 https://www.ujpr.org/index.php/journal/article/download/837/1278 https://www.ujpr.org/index.php/journal/article/download/837/1287 https://www.ujpr.org/index.php/journal/article/download/837/1301