Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share By
Towards Screening and Repurposing of Approved Drugs for the Treatment of Covid-19 Using Molecular Docking Publisher



Soltani M1 ; Sardari S2 ; Sabzyan H3 ; Ghasemi F1, 4
Authors

Source: Physical Chemistry Research Published:2023


Abstract

Molecular docking was applied to investigate interactions between 1638 approved drugs, SARS-CoV-2 virus proteins (spike, nonstructural proteins NSP3, NSP7, NSP8, NSP9, NSP10, NSP12, NSP15, NSP16, and NSP10-NSP16 complex), and the human angiotensinconverting enzyme 2 (ACE2) protein and its Spike@ACE2 complex. Structures of these approved drugs were fully optimized using the universal force field (UFF), and their lowest energy conformations were used for docking on the (co)crystallized structures of the target proteins taken from the protein data bank (PDB). The docking procedure was performed in two stages, and the results were evaluated based on four docking scores (ranking indices), which were used to measure the comparative affinities of the studied drugs towards the SARSCoV-2 virus proteins. Details of the positions, orientations, and interactions of the first three highest-ranked drugs in the binding pocket of the COVID-19 spike, NSP7, and human ACE2 proteins (as representatives) were visualized and analyzed. Based on the results of this molecular docking study, vazegepant, dasabuvir, vitamin E, fosamprenavir, raltegravir, canagliflozin, biliverdin, and imatinib drugs can be considered promising for further molecular mechanics/dynamics simulations and clinical studies to improve the screening process © 2023, Physical Chemistry Research. All Rights Reserved.
Related Docs
View other Related Docs
1. The Effect of Various Compounds on the Covid Mechanisms, From Chemical to Molecular Aspects, Biophysical Chemistry (2022)
2. Classification of Viral Proteins Expressed by the Sars-Cov-2 Genome, Acta Microbiologica Hellenica (2022)
3. An In-Silico Screening Strategy to the Prediction of New Inhibitors of Covid-19 Mpro Protein, Iranian Journal of Pharmaceutical Research (2021)
Experts (# of related papers)
View all Related Experts
Hojjat Sadeghi-Aliabadi (2)
Shaghayegh Haghjooy Javanmard (2)
Other Related Docs
4. Potential Inhibitors of Sars-Cov-2: Recent Advances, Journal of Drug Targeting (2021)
5. Screening of Potential Inhibitors of Covid-19 With Repurposing Approach Via Molecular Docking, Network Modeling Analysis in Health Informatics and Bioinformatics (2022)
6. Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent Hiv-1 Protease Inhibitor, Iranian Journal of Pharmaceutical Research (2015)
7. Drug Repurposing Against Angiotensin-Converting Enzyme-Related Carboxypeptidase (Ace2) Through Computational Approach, Journal of Medical Signals and Sensors (2022)
8. Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel Sars-Cov-2 Nsp3 Mac1 Domain Inhibitors, Viruses (2023)
9. Novel Drug Design for Treatment of Covid-19: A Systematic Review of Preclinical Studies, Canadian Journal of Infectious Diseases and Medical Microbiology (2022)
10. Virtual Screening for the Identification of Potential Candidate Molecules Against Envelope (E) and Membrane (M) Proteins of Sars-Cov-2, Journal of Computational Biophysics and Chemistry (2021)
11. Using in Silico Bioinformatics Algorithms for the Accurate Prediction of the Impact of Spike Protein Mutations on the Pathogenicity, Stability, and Functionality of the Sars-Cov-2 Virus and Analysis of Potential Therapeutic Targets, Biochemical Genetics (2023)
12. Computational Design of a Potential Therapeutic Peptide Against Spike Protein of Sars-Cov-2, Journal of Computational Biophysics and Chemistry (2021)
13. Investigation of the Mutated Antimicrobial Peptides to Inhibit Ace2, Tmprss2 and Grp78 Receptors of Sars-Cov-2 and Angiotensin Ii Type 1 Receptor (At1r) As Well As Controlling Covid-19 Disease, Journal of Biomolecular Structure and Dynamics (2025)
14. Identification of New Small Molecules As Dual Foxm1 and Hsp70 Inhibitors Using Computational Methods, Research in Pharmaceutical Sciences (2022)
15. Cytidine Derivatives As Inhibitors of Methyltransferase Enzyme, Eurasian Chemical Communications (2020)
16. Cytidine Derivatives As Inhibitors of Methyltransferase Enzyme, Eurasian Chemical Communications (2019)
17. Targeting and Ultrabroad Insight Into Molecular Basis of Resistance-Nodulation-Cell Division Efflux Pumps, Scientific Reports (2022)
18. Discovery of Novel Rarα Agonists Using Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Studies, PLoS ONE (2023)
19. Study of V2 Vasopressin Receptor Hormone Binding Site Using in Silico Methods, Research in Pharmaceutical Sciences (2015)
20. Design and Synthesis of Novel Phe-Phe Hydroxyethylene Derivatives As Potential Coronavirus Main Protease Inhibitors, Journal of Biomolecular Structure and Dynamics (2022)