ArticleBioinformation2016
Molecular docking based screening of compounds against VP40 from Ebola virus.
Article in Bioinformation, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers, 1 of them a synthesis that pooled it.
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Who cites it
9 citing papers in PubMed, 1 synthesis or guideline pooled it, 37 citations in OpenAlex.
- A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment.Molecules (Basel, Switzerland) · 2017Pooled it
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- New 1,3,4-Thiadiazole Derivatives as α-Glucosidase Inhibitors: Design, Synthesis, DFT, ADME, and In Vitro Enzymatic Studies.ACS omega · 2024Article
- Exploring the Inhibitory Potential ofTheScientificWorldJournal · 2024Article
- Antifungal Constituents ofMolecules (Basel, Switzerland) · 2023Article
- In silico Study of Antiviral Activity of Polyphenol Compounds fromAdvances and applications in bioinformatics and chemistry : AABC · 2023Article
- Therapeutic Strategies against Ebola Virus Infection.Viruses · 2022Review
- Molecular docking enabled updated screening of the matrix protein VP40 from Ebola virus with millions of compounds in the MCULE database for potential inhibitors.Bioinformation · 2019Article
- Advances in Designing and Developing Vaccines, Drugs, and Therapies to Counter Ebola Virus.Frontiers in immunology · 2018Review
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Ebola virus causes severe and often fatal hemorrhagic fevers in humans. The 2014 Ebola epidemic affected multiple countries. The virus matrix protein (VP40) plays a central role in virus assembly and budding. Since there is no FDA-approved vaccine or medicine against Ebola viral infection, discovering new compounds with different binding patterns against it is required. Therefore, we aim to identify small molecules that target the Arg 134 RNA binding and active site of VP40 protein. 1800 molecules were retrieved from PubChem compound database based on Structure Similarity and Conformers of pyrimidine-2, 4-dione. Molecular docking approach using Lamarckian Genetic Algorithm was carried out to find the potent inhibitors for VP40 based on calculated ligand-protein pairwise interaction energies. The grid maps representing the protein were calculated using auto grid and grid size was set to 60*60*60 points with grid spacing of 0.375 Ǻ. Ten independent docking runs were carried out for each ligand and results were clustered according to the 1.0 Ǻ RMSD criteria. The post-docking analysis showed that binding energies ranged from -8.87 to 0.6 Kcal/mol. We report 7 molecules, which showed promising ADMET results, LD-50, as well as H-bond interaction in the binding pocket. The small molecules discovered could act as potential inhibitors for VP40 and could interfere with virus assembly and budding process.
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