Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share By
Design and Synthesis of Novel Phe-Phe Hydroxyethylene Derivatives As Potential Coronavirus Main Protease Inhibitors Publisher Pubmed

Summary: Novel Lopinavir isosteres designed as potential SARS-CoV-2 protease inhibitors showed stable binding and promising docking scores in molecular simulations. #COVID19 #DrugDesign #Antivirals

Khorsandi Z1 ; Afshinpour M2 ; Molaei F3 ; Askandar RH4 ; Keshavarzipour F5 ; Abbasi M6 ; Sadeghialiabadi H7
Authors

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.
Related Docs
View other Related Docs
1. An In-Silico Screening Strategy to the Prediction of New Inhibitors of Covid-19 Mpro Protein, Iranian Journal of Pharmaceutical Research (2021)
2. Identification of New Small Molecules As Dual Foxm1 and Hsp70 Inhibitors Using Computational Methods, Research in Pharmaceutical Sciences (2022)
3. New Heat Shock Protein (Hsp90) Inhibitors, Designed by Pharmacophore Modeling and Virtual Screening: Synthesis, Biological Evaluation and Molecular Dynamics Studies, Journal of Biomolecular Structure and Dynamics (2020)
Experts (# of related papers)
View all Related Experts
Hojjat Sadeghi-Aliabadi (8)
Afshin Fassihi (3)
Design and Synthesis of Novel Phe-Phe Hydroxyethylene Derivatives As Potential Coronavirus Main Protease Inhibitors
Other Related Docs
4. Identification of New Hsp90 Inhibitors: Structure Based Virtual Screening, Molecular Dynamic Simulation, Synthesis and Biological Evaluation, Anti-Cancer Agents in Medicinal Chemistry (2021)
5. 3D-Qsar, Molecular Docking, and Molecular Dynamic Simulations for Prediction of New Hsp90 Inhibitors Based on Isoxazole Scaffold, Journal of Biomolecular Structure and Dynamics (2018)
6. Prediction of New Hsp90 Inhibitors Based on 3,4-Isoxazolediamide Scaffold Using Qsar Study, Molecular Docking and Molecular Dynamic Simulation, DARU, Journal of Pharmaceutical Sciences (2017)
7. Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies, Journal of Enzyme Inhibition and Medicinal Chemistry (2013)
8. Prediction of Dual Agents As an Activator of Mutant P53 and Inhibitor of Hsp90 by Docking, Molecular Dynamic Simulation and Virtual Screening, Journal of Molecular Graphics and Modelling (2015)
9. Molecular Modeling, Structure Activity Relationship and Immunomodulatory Properties of Some Lupeol Derivatives, Medicinal Chemistry Research (2013)
10. Qsar and Docking Studies of Some 1,2,3,4-Tetrahydropyrimidines: Evaluation of Gp41 As Possible Target for Anti-Hiv-1 Activity, Medicinal Chemistry Research (2015)
11. Novel 9-(Alkylthio)-Acenaphtho[1,2-E]-1,2,4-Triazine Derivatives: Synthesis, Cytotoxic Activity and Molecular Docking Studies on B-Cell Lymphoma 2 (Bcl-2), DARU, Journal of Pharmaceutical Sciences (2014)
12. Prediction of Dual Nf-Κb/Iκb Inhibitors Using an Integrative In-Silico Approaches, Journal of Biomolecular Structure and Dynamics (2023)
13. The Effect of Various Compounds on the Covid Mechanisms, From Chemical to Molecular Aspects, Biophysical Chemistry (2022)
14. Discovery of Novel Rarα Agonists Using Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Studies, PLoS ONE (2023)
15. Synthesis, Biological Screening and Docking Study of Some Novel Pyra-Zolopyrano[2,3-B]Quinolin Derivatives As Potent Antibacterial Agents, Current Bioactive Compounds (2022)
16. 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)
17. Sustainable Synthesis of Potential Antitumor New Derivatives of Abemaciclib and Fedratinib Via C-N Cross Coupling Reactions Using Pd/Cu-Free Co-Catalyst, Molecular Catalysis (2022)
18. Screening Efficacy of Available Hiv Protease Inhibitors on Covid-19 Protease, Journal of Military Medicine (2020)
19. In Silico Interactions of Some of the Triazole Derivatives With the Main Protease of Coronavirus, Biointerface Research in Applied Chemistry (2023)
20. Screening of Potential Inhibitors of Covid-19 With Repurposing Approach Via Molecular Docking, Network Modeling Analysis in Health Informatics and Bioinformatics (2022)