ArticleInternational journal of molecular sciences2023
Cheminformatics-Based Study Identifies Potential Ebola VP40 Inhibitors.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 24 citations in OpenAlex.
- Retrieval-Guided Transfer Learning for Low-Resource Ebola Drug-Target Affinity Prediction.International journal of molecular sciences · 2026Article
- In Silico Identification of Antiviral Peptides as Potential Leads Against Sudan Ebolavirus VP-40.BioMed research international · 2026Article
- Development of a Novel, Highly Sensitive System for Evaluating Ebola Virus Particle Formation.Viruses · 2025Article
- In vitro and in silico study and pharmacokinetic analysis of the acaricidal effectiveness of Cersium arvense extract against Rhipicephalus microplus.Scientific reports · 2025Article
- N-Substituted Pyrrole-Based Heterocycles as Broad-Spectrum Filoviral Entry Inhibitors.Journal of medicinal chemistry · 2024Article
- Identification of Prospective Ebola Virus VP35 and VP40 Protein Inhibitors from Myxobacterial Natural Products.Biomolecules · 2024Article
- AnHeliyon · 2024Article
- Identifying potential monkeypox virus inhibitors: anFrontiers in cellular and infection microbiology · 2024Article
- Navigating the Complex Landscape of Ebola Infection Treatment: A Review of Emerging Pharmacological Approaches.Infectious diseases and therapy · 2024Review
- In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40.PloS one · 2024Article
- Design of Inhibitors That Target the Menin-Mixed-Lineage Leukemia Interaction.Computation (Basel, Switzerland) · 2024Article
- In Silico Discovery of Potential Inhibitors Targeting the RNA Binding Loop of ADAR2 and 5-HT2CR from Traditional Chinese Natural Compounds.International journal of molecular sciences · 2023Article
- Molecular Docking and Dynamics Simulation Studies Predict Potential Anti-ADAR2 Inhibitors: Implications for the Treatment of Cancer, Neurological, Immunological and Infectious Diseases.International journal of molecular sciences · 2023Article
Corrections and comments
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Authors and funding
9 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Ebola virus (EBOV) is still highly infectious and causes severe hemorrhagic fevers in primates. However, there are no regulatorily approved drugs against the Ebola virus disease (EVD). The highly virulent and lethal nature of EVD highlights the need to develop therapeutic agents. Viral protein 40 kDa (VP40), the most abundantly expressed protein during infection, coordinates the assembly, budding, and release of viral particles into the host cell. It also regulates viral transcription and RNA replication. This study sought to identify small molecules that could potentially inhibit the VP40 protein by targeting the N-terminal domain using an in silico approach. The statistical quality of AutoDock Vina's capacity to discriminate between inhibitors and decoys was determined, and an area under the curve of the receiver operating characteristic (AUC-ROC) curve of 0.791 was obtained. A total of 29,519 natural-product-derived compounds from Chinese and African sources as well as 2738 approved drugs were successfully screened against VP40. Using a threshold of -8 kcal/mol, a total of 7, 11, 163, and 30 compounds from the AfroDb, Northern African Natural Products Database (NANPDB), traditional Chinese medicine (TCM), and approved drugs libraries, respectively, were obtained after molecular docking. A biological activity prediction of the lead compounds suggested their potential antiviral properties. In addition, random-forest- and support-vector-machine-based algorithms predicted the compounds to be anti-Ebola with IC
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