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Design and Synthesis of Novel Phe-Phe Hydroxyethylene Derivatives As Potential Coronavirus Main Protease Inhibitors Publisher Pubmed



Khorsandi Z1 ; Afshinpour M2 ; Molaei F3 ; Askandar RH4 ; Keshavarzipour F5 ; Abbasi M6 ; Sadeghialiabadi H7
Authors
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Authors Affiliations
  1. 1. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran
  2. 2. Bioinformatics Lab., Department of Biology, School of Sciences, Razi University, Kermanshah, Iran
  3. 3. Department of Anaesthesiology, Facility of Paramedical, Jahrom University of medical science, Jahrom, Iran
  4. 4. Research Center, Sulaimani Polytechnic University, Sulaimani, Iraq
  5. 5. Isfahan Pharmaceutical Sciences Research Center, School of Pharmacy, Isfahan University of Medical Sciences, Isfahan, Iran
  6. 6. Department of Medicinal Chemistry, Faculty of Pharmacy, Hormozgan University of Medical Sciences, Bandar Abbas, Iran
  7. 7. Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Journal of Biomolecular Structure and Dynamics Published:2022


Abstract

In response to the current pandemic caused by the novel SARS-CoV-2, we design new compounds based on Lopinavir structure as an FDA-approved antiviral agent which is currently under more evaluation in clinical trials for COVID-19 patients. This is the first example of the preparation of Lopinavir isosteres from the main core of Lopinavir conducted to various heterocyclic fragments. It is proposed that main protease inhibitors play an important role in the cycle life of coronavirus. Thus, the protease inhibition effect of synthesized compounds was studied by molecular docking method. All of these 10 molecules, showing a good docking score compared. Molecular dynamics (MD) simulations also confirmed the stability of the best-designed compound in Mpro active site. Communicated by Ramaswamy H. Sarma. © 2021 Informa UK Limited, trading as Taylor & Francis Group.
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