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:: Volume 9, Issue 1 (Spring 2019) ::
J Fasa Univ Med Sci 2019, 9(1): 1257-1266 Back to browse issues page
Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitors
Saghi Sepehri 1, Vahed Adhami2
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:   (992 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
 
Keywords: Docking, Ebola viral, Drug repositioning, VP40, GP
Full-Text [PDF 1241 kb]   (218 Downloads)    
Type of Study: Research | Subject: Pharmacology
Received: 2018/08/5 | Accepted: 2019/01/3 | Published: 2019/06/8
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Sepehri S, Adhami V. Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitors . J Fasa Univ Med Sci. 2019; 9 (1) :1257-1266
URL: http://journal.fums.ac.ir/article-1-1687-en.html


Volume 9, Issue 1 (Spring 2019) Back to browse issues page
Journal of Fasa University of Medical Sciences
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