Volume 9, Issue 1 (4-2019)                   JABS 2019, 9(1): 1257-1266 | Back to browse issues page

XML Persian Abstract Print


Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:

Sepehri S, Adhami V. Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitors . JABS 2019; 9 (1) :1257-1266
URL: http://jabs.fums.ac.ir/article-1-1687-en.html
1- Department of Medicinal Chemistry, School of Pharmacy, Ardabil University of Medical Sciences, Ardabil, Iran , sepehri.saghi@yahoo.com
2- Department of Medicinal Chemistry, School of Pharmacy, Ardabil University of Medical Sciences, Ardabil, Iran
Abstract:   (4508 Views)
Background & Objective: Because of the reported high ability of virulence and the lack of appropriate drug of Ebola virus during the last decades, many investigations have been accomplished regarding discovery and the introduction of anti-Ebola drugs. The aim of this research was the bioinformatical study of entry and replication of Ebola viral inhibition by drug repurposing.
Materials & Methods: It is a descriptive-analytic study. In order to investigate the mode of interaction of the compounds with GP and VP40 binding sites, the chemical structures of all compounds were designed using ChemDraw program, then were transferred into Hyperchem software for energy minimization. Molecular docking simulation was accomplished using AutoDock 4.2 program.
Results: Docking results revealed the hydrophobic, hydrogen bond, π-π and π-cation contacts were involved in the drug-protein interactions. Among all the studied drugs, the best docking results were related to Amodiaquine and Diphenoxylate drugs displayed. Actually, this compounds had the most negative ΔGbinding that indicated suitable modes and favorable interactions with the amino acid residues at the binding site of GP and VP40. The weakest docking results were exhibited for Dirithromycin and Erythromycin drugs due to the high hydrophilic character of them. In general, the presence of hydrophobic portions, tertiary amines, and optimal hydrogen bonds increases the strength of anti-Ebola medications.
Conclusion: According to the results of the molecular docking, the entire FDA-approved drugs revealed a good inhibition effect on entry and replication Ebola viral
 
Full-Text [PDF 1241 kb]   (2727 Downloads)    
Type of Study: Research | Subject: Pharmacology
Received: 2018/08/5 | Accepted: 2019/01/3 | Published: 2019/06/8

Send email to the article author


Rights and permissions
Creative Commons License This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

© 2024 CC BY-NC 4.0 | Journal of Advanced Biomedical Sciences

Designed & Developed by: Yektaweb

Creative Commons License
This work is licensed under a Creative Commons — Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)