Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share this content! On (X network) By
Drug Repurposing Against Angiotensin-Converting Enzyme-Related Carboxypeptidase (Ace2) Through Computational Approach Publisher



Vaseghi G1 ; Golestaneh A2 ; Jafari L3 ; Ghasemi F4
Authors
Show Affiliations
Authors Affiliations
  1. 1. Isfahan Cardiovascular Research Center, Cardiovascular Research Institute, Isfahan University of Medical Sciences, Isfahan, Iran
  2. 2. Applied Physiology Research Center, Cardiovascular Research Institute, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
  3. 3. Department of Bioinformatics and Systems Biology, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
  4. 4. Medical Image and Signal Processing Research Center, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Journal of Medical Signals and Sensors Published:2022


Abstract

Ongoing novel coronavirus (COVID-19) with high mortality is an infectious disease in the world which epidemic in 2019 with human-human transmission. According to the literature, S-protein is one of the main proteins of COVID-19 that bind to the human cell receptor angiotensin-converting enzyme 2 (ACE2). In this study, it was attempted to identify the main effective drugs approved that may be repurposed to the binding site of ACE2. High throughput virtual screening based on the docking study was performed to know which one of the small-molecules had a potential interaction with ACE2 structure. Forasmuch as investigating and identifying the best ACE2 inhibitors among more than 3,500 small-molecules is time-consuming, supercomputer was utilized to apply docking-based virtual screening. Outputs of the proposed computational model revealed that vincristine, vinbelastin and bisoctrizole can significantly bind to ACE2 and may interface with its normal activity. © 2022 Isfahan University of Medical Sciences(IUMS). All rights reserved.
Related Docs
View other Related Docs
1. Towards Screening and Repurposing of Approved Drugs for the Treatment of Covid-19 Using Molecular Docking, Physical Chemistry Research (2023)
2. The Effect of Various Compounds on the Covid Mechanisms, From Chemical to Molecular Aspects, Biophysical Chemistry (2022)
3. In Silico Investigation of Critical Binding Pattern in Sars-Cov-2 Spike Protein With Angiotensin-Converting Enzyme 2, Scientific Reports (2021)
4. Screening of Potential Inhibitors of Covid-19 With Repurposing Approach Via Molecular Docking, Network Modeling Analysis in Health Informatics and Bioinformatics (2022)
5. 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)
6. Computational Design of a Potential Therapeutic Peptide Against Spike Protein of Sars-Cov-2, Journal of Computational Biophysics and Chemistry (2021)
7. Mechanisms of Covid-19 Entry Into the Cell: Potential Therapeutic Approaches Based on Virus Entry Inhibition in Covid-19 Patients With Underlying Diseases, Iranian journal of allergy, asthma, and immunology (2021)
8. 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)
Experts (# of related papers)
View all Related Experts
Shahrzad Ahangarzadeh (3)
Hamid Bakherad (2)
Other Related Docs
9. Gastrointestinal and Kidney Manifestations in Sarscov and Sars-Cov-2 Infections: Role of Angiotensin-Converting Enzyme 2, Physiology and Pharmacology (Iran) (2021)
10. Hypotheses for Reactivation Recurrence and Reinfection Recurrence of Covid-19, Applied Biological Research (2021)
11. In Silico Interactions of Some of the Triazole Derivatives With the Main Protease of Coronavirus, Biointerface Research in Applied Chemistry (2023)
12. Screening Efficacy of Available Hiv Protease Inhibitors on Covid-19 Protease, Journal of Military Medicine (2020)
13. Drug Repurposing for Diabetes Mellitus: In Silico and in Vitro Investigation of Drugbank Database for Α-Glucosidase Inhibitors, International Journal of Biological Macromolecules (2024)
14. Virtual Screening of M3 Protein Antagonists for Finding a Model to Study the Gammaherpesvirus Damaged Immune System and Chemokine Related Diseases, BioImpacts (2013)
15. Emerging Technologies for the Treatment of Covid-19, Advances in Experimental Medicine and Biology (2021)
16. Molecular Modelling Study on Pyrrolo[2,3-B]Pyridine Derivatives As C-Met Kinase Inhibitors: A Combined Approach Using Molecular Docking, 3D-Qsar Modelling and Molecular Dynamics Simulation, Molecular Simulation (2020)
17. 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)
18. Potential Inhibitors of Sars-Cov-2: Recent Advances, Journal of Drug Targeting (2021)
19. Association of Rasis and Hmg-Coa Reductase Inhibitors With Clinical Manifestations in Coronavirus Disease 2019 Patients: Results From the Khorshid Coronavirus Disease Cohort Study, Journal of Research in Medical Sciences (2023)
20. Bioinformatic Screening of Compounds From Iranian Lamiaceae Family Members Against Sars-Cov-2 Spike Protein, Letters in Drug Design and Discovery (2023)
21. Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel Sars-Cov-2 Nsp3 Mac1 Domain Inhibitors, Viruses (2023)
22. Different Aspects in Explaining How Mutations Could Affect the Binding Mechanism of Receptor Binding Domain of Sars-Cov-2 Spike Protein in Interaction With Ace2, PLoS ONE (2023)
23. Design and Synthesis of Novel Phe-Phe Hydroxyethylene Derivatives As Potential Coronavirus Main Protease Inhibitors, Journal of Biomolecular Structure and Dynamics (2022)
24. Gastrointestinal and Renal Complications in Sars-Cov-2-Infected Patients: Role of Immune System, Scandinavian Journal of Immunology (2021)
25. Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent Hiv-1 Protease Inhibitor, Iranian Journal of Pharmaceutical Research (2015)
26. An In-Silico Screening Strategy to the Prediction of New Inhibitors of Covid-19 Mpro Protein, Iranian Journal of Pharmaceutical Research (2021)
27. Covid-19 Prevention and Treatment by Targeting Proteins: An Experience to Fight Emerging Diseases, Current Molecular Medicine (2024)