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Int. J. Mol. Sci. 2016, 17(11), 1748; doi:10.3390/ijms17111748

Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40

Centre for Research in Molecular Medicine (CRiMM), The University of Lahore, Defense Road, Lahore 54000, Pakistan
Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore 54000, Pakistan
Current address: Department of Pharmaceutical and Pharmacological Sciences, Rega Institute for Medical Research, Medicinal Chemistry, University of Leuven, Leuven B-3000, Belgium
Author to whom correspondence should be addressed.
Academic Editors: Christo Z. Christov and Tatyana Karabencheva-Christova
Received: 28 July 2016 / Revised: 18 September 2016 / Accepted: 22 September 2016 / Published: 26 October 2016
(This article belongs to the Collection Proteins and Protein-Ligand Interactions)
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The Ebola virus (EBOV) has been recognised for nearly 40 years, with the most recent EBOV outbreak being in West Africa, where it created a humanitarian crisis. Mortalities reported up to 30 March 2016 totalled 11,307. However, up until now, EBOV drugs have been far from achieving regulatory (FDA) approval. It is therefore essential to identify parent compounds that have the potential to be developed into effective drugs. Studies on Ebola viral proteins have shown that some can elicit an immunological response in mice, and these are now considered essential components of a vaccine designed to protect against Ebola haemorrhagic fever. The current study focuses on chemoinformatic approaches to identify virtual hits against Ebola viral proteins (VP35 and VP40), including protein binding site prediction, drug-likeness, pharmacokinetic and pharmacodynamic properties, metabolic site prediction, and molecular docking. Retrospective validation was performed using a database of non-active compounds, and early enrichment of EBOV actives at different false positive rates was calculated. Homology modelling and subsequent superimposition of binding site residues on other strains of EBOV were carried out to check residual conformations, and hence to confirm the efficacy of potential compounds. As a mechanism for artefactual inhibition of proteins through non-specific compounds, virtual hits were assessed for their aggregator potential compared with previously reported aggregators. These systematic studies have indicated that a few compounds may be effective inhibitors of EBOV replication and therefore might have the potential to be developed as anti-EBOV drugs after subsequent testing and validation in experiments in vivo. View Full-Text
Keywords: Ebola virus; phytochemicals; molecular docking; VP35; VP40; retrospective validation; virtual screening Ebola virus; phytochemicals; molecular docking; VP35; VP40; retrospective validation; virtual screening

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Mirza, M.U.; Ikram, N. Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40. Int. J. Mol. Sci. 2016, 17, 1748.

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