Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitors Article Swipe
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
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doaj.org/article/9819abd87add4932a314121e9e80d377
- OA Status
- green
- Related Works
- 20
- OpenAlex ID
- https://openalex.org/W2955756054
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W2955756054Canonical identifier for this work in OpenAlex
- Title
-
Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitorsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2019Year of publication
- Publication date
-
2019-04-10Full publication date if available
- Authors
-
Saghi Sepehri, Vahed AdhamiList of authors in order
- Landing page
-
https://doaj.org/article/9819abd87add4932a314121e9e80d377Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://jabs.fums.ac.ir/article-1-1687-en.htmlDirect OA link when available
- Concepts
-
Medicine, Virology, Replication (statistics), Ebola virus, Viral replication, Pharmacology, VirusTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
0Total citation count in OpenAlex
- Related works (count)
-
20Other works algorithmically related by OpenAlex
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| sustainable_development_goals[0].display_name | Good health and well-being |
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| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |