In Silico Identification of Antiviral Peptides as Potential Leads Against Sudan Ebolavirus VP‐40.
The continued reemergence of Ebola virus epidemics remains a global health concern, largely due to limited therapeutic interventions. This study is aimed at identifying and characterizing antiviral peptides as potential lead candidates against the Sudan Ebola virus. We retrieved antiviral peptides f...
| Publicado en: | BioMed Research International Vol. 2026; pp. 1 - 19 |
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| Autores principales: | , , , , , , , , , , , , , |
| Formato: | pictorial research tables/charts Journal Article |
| Publicado: |
Wiley-Blackwell
1/26/2026
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=191137390&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 191137390 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 23146133 FT2T jtl: BioMed Research International issn: 23146133 maglogo: N pubinfo: dt: 1/26/2026 vid: 2026 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 191137390 191137390 191137390 10.1155/bmri/2204127 191137390 ppf: 1 ppct: 18 formats: fmt: – @attributes: type: T – @attributes: type: C – @attributes: type: P tig: atl: In Silico Identification of Antiviral Peptides as Potential Leads Against Sudan Ebolavirus VP‐40. aug: au: Omara, Boniface Kiyimba, Kenedy Fofana, Fatoumata G. Diabaté, Oudou Odur, Walter Jjingo, Daudi Iramiot, Jacob Stanley Draleru, Peace Achia, Joan Shafiq, Muhammad Ul-Haq, Zaheer Okella, Hedmon Odongo, Steven Flora, Swaran J. S. affil: Department of Pathology,, Faculty of Health Sciences,, Busitema University,, Mbale, Uganda, busitema.ac.ug sug: subj: Ebola Virus Drug Effects Peptides Pharmacodynamics Peptides Analysis Antiviral Agents Pharmacodynamics Antiviral Agents Analysis Viral Proteins Computer Simulation Sudan Human Amino Acids Molecular Docking Simulation Drug Discovery Bioinformatics Support Vector Machine Discriminant Analysis Algorithms Descriptive Statistics Toxicity Tests Data Analysis Software Imaging, Three-Dimensional Molecular Structure ab: The continued reemergence of Ebola virus epidemics remains a global health concern, largely due to limited therapeutic interventions. This study is aimed at identifying and characterizing antiviral peptides as potential lead candidates against the Sudan Ebola virus. We retrieved antiviral peptides from the AVPdb and designed novel peptides from them using support vector machine, RF, and discriminant analysis algorithms. The toxicity and allergenicity predictions were performed using ToxinPred, ADMETLab 3.0, Allertop, and AllergenFP web servers, respectively. The 3D structures of selected peptides were modeled using PEP‐FOLD and I‐TASSER and validated using ProSA and PROCHECK web servers. The best peptide models were docked against the Sudan Ebola virus VP‐40 protein using HDOCK and ClusPro. Molecular dynamics (MD) simulations were then carried out in GROMACS 2024.2. Out of 170 designed motifs, 30 exhibited antiviral potential with antiviral scores ranging from 0.506 to 1.000. Among the predicted antiviral peptides, five demonstrated favorable stability, nontoxicity, and nonallergenic properties. PEP‐FOLD produced more stable peptide structures than I‐TASSER, with over 84.6% of their amino acids in the most favorable region. Binding energies ranged from −252.39 to −145.83 kcal/mol (HDOCK) and from −887.7 to −538.7 units (ClusPro). The MD simulations confirmed high stability, with motif A10_M showing the strongest binding and structural compactness. Five peptides show strong potential as therapeutic leads against Sudan Ebola virus; however, further experimental validation is recommended. pubtype: Academic Journal doctype: pictorial research tables/charts Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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