{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T19:54:00Z","timestamp":1789674840666,"version":"4.0.1"},"reference-count":71,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T00:00:00Z","timestamp":1756771200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistryOpen"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:p>\n                    Ebola virus (EBOV), one of the deadliest diseases, is responsible for infecting individuals with hemorrhagic fever syndrome, which remains an ongoing worldwide health concern. The extremely deadly nature and virulence of EBOV illness illuminate the imperative need to evolve effective curative agents. Viral protien (VP35) acts as an Achilles heel for EBOV reproduction and also interacts with numerous human proteins, which leads to impairing the immune system. Herein, the DrugBank database, containing &gt;14000 investigational and approved drugs, is mined to hunt prospective inhibitors toward VP35 utilizing various computational approaches. Docking technique performance is initially validated to predict the VP35\u2010inhibitor binding pose upon the accessible experimental data. Molecular dynamics simulations (MDS) are then conducted in triplicate on the top potent drug candidates, followed by binding energy (\u0394\n                    <jats:italic>G<\/jats:italic>\n                    <jats:sub>binding<\/jats:sub>\n                    ) estimations using molecular mechanics\/generalized Born surface area (MM\/GBSA) approach. Upon MM\/GBSA\/\/250\u2009ns MDS, DB14875 and DB07800 revealed better binding energy against VP35 than 1D9, reference inhibitor, with \u0394\n                    <jats:italic>G<\/jats:italic>\n                    <jats:sub>binding<\/jats:sub>\n                    values of \u221236.6, \u221235.6, and \u221229.3 kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively. Post\u2010MD analyses demonstrate great stability for the identified drug candidates complexed with VP35 over 250\u2009ns MDS. Ultimately, the density functional theory computations are executed, and their outcomes elucidate favorable molecular reactivity of the identified drug candidates. Conclusively, these findings suggest promising inhibitors for VP35, warranting further experimental assays.\n                  <\/jats:p>","DOI":"10.1002\/open.202500348","type":"journal-article","created":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T11:06:03Z","timestamp":1756811163000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study"],"prefix":"10.1002","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3527-0126","authenticated-orcid":false,"given":"Alaa H. M.","family":"Abdelrahman","sequence":"first","affiliation":[{"name":"Computational Chemistry Laboratory Chemistry Department Faculty of Science Minia University  Minia 61519 Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gamal A. 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Box 2455 Riyadh 11451 Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shahzeb","family":"Khan","sequence":"additional","affiliation":[{"name":"Centre for Pharmaceutical Engineering Science Faculty of Life Science School of Pharmacy and Medical Sciences University of Bradford  Bradford BD7 1DP UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4819-2040","authenticated-orcid":false,"given":"Mahmoud A. 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