ArticleInternational journal of molecular sciences2016
Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40.
Article in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers, 2 of them syntheses that pooled it.
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Who cites it
24 citing papers in PubMed, 2 syntheses or guidelines pooled it, 50 citations in OpenAlex.
- Investigation of the Status of Epidemiology, Pathophysiology, Virology, Clinical Symptoms, Diagnosis, Prevention, Treatment and Classification of Ebola Virus Disease (EVD): A Systematic Review.Infectious disorders drug targets · 2025Pooled it
- A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment.Molecules (Basel, Switzerland) · 2017Pooled it
- Identification of Prospective Ebola Virus VP35 and VP40 Protein Inhibitors from Myxobacterial Natural Products.Biomolecules · 2024Article
- Structural and Dynamical Basis of VP35-RBD Inhibition by Marine Fungi Compounds to Combat Marburg Virus Infection.Marine drugs · 2024Article
- Fragment-based Drug Discovery Strategy and its Application to the Design of SARS-CoV-2 Main Protease Inhibitor.Current medicinal chemistry · 2024Review
- Folate Conjugated Polyethylene Glycol Probe for Tumor-Targeted Drug Delivery of 5-Fluorouracil.Molecules (Basel, Switzerland) · 2022Article
- Computational Study on Potential Novel Anti-Ebola Virus Protein VP35 Natural Compounds.Biomedicines · 2021Article
- Fragment-based in silico design of SARS-CoV-2 main protease inhibitors.Chemical biology & drug design · 2021Article
- Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLJournal of biomolecular structure & dynamics · 2021Article
- Antiparkinsonian activity of Cucurbita pepo seeds along with possible underlying mechanism.Metabolic brain disease · 2021Article
- A Molecular Modeling Approach to Identify Potential Antileishmanial Compounds Against the Cell Division Cycle (cdc)-2-Related Kinase 12 (CRK12) Receptor ofBiomolecules · 2021Article
- Article
- Identification of novel human USP2 inhibitor and its putative role in treatment of COVID-19 by inhibiting SARS-CoV-2 papain-like (PLpro) protease.Computational biology and chemistry · 2020Article
- Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches.Journal of pharmaceutical analysis · 2020Article
- Article
- Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase.Journal of pharmaceutical analysis · 2020Article
- Perspectives towards antiviral drug discovery against Ebola virus.Journal of medical virology · 2019Review
- In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors.Scientific reports · 2019Article
- Inhibition of Oncogenic Kinases: An In Vitro Validated Computational Approach Identified Potential Multi-Target Anticancer Compounds.Biomolecules · 2019Article
- Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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