{"entity": "researcher", "timestamp": "2026-09-26T23:47:44.810Z", "family": "Yousaf", "given": "Muhammad Abrar", "initials": "MA", "orcid": "0000-0001-8018-3895", "affiliations": ["Section of Biology and Genetics, Department of Neurosciences, Biomedicine and Movement Sciences, University of Verona, Verona, Italy."], "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/researcher/b772d0d005854619a08ef206a9622f9d.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/researcher/b772d0d005854619a08ef206a9622f9d"}}, "publications": [{"entity": "publication", "iuid": "a9103a94badf4e9dacf7eaec907ce91c", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/a9103a94badf4e9dacf7eaec907ce91c.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/a9103a94badf4e9dacf7eaec907ce91c"}}, "title": "Repurposing doxycycline for the inhibition of monkeypox virus DNA polymerase: a comprehensive computational study.", "authors": [{"family": "Yousaf", "given": "Muhammad Abrar", "initials": "MA", "orcid": "0000-0001-8018-3895", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/b772d0d005854619a08ef206a9622f9d.json"}}, {"family": "Michel", "given": "Maurice", "initials": "M"}, {"family": "Khan", "given": "Abeedha Tu-Allah", "initials": "AT"}, {"family": "Noreen", "given": "Misbah", "initials": "M"}, {"family": "Bano", "given": "Saddia", "initials": "S"}], "type": "journal article", "published": "2025-02-13", "journal": {"title": "In Silico Pharmacol", "issn": "2193-9616", "volume": "13", "issue": "1", "pages": "27", "issn-l": null}, "abstract": "The global spread of monkeypox, caused by the double-stranded DNA monkeypox virus (MPXV), has underscored the urgent need for effective antiviral treatments. In this study, we aim to identify a potent inhibitor for MPXV DNA polymerase (DNAP), a critical enzyme in the virus replication process. Using a computational drug repurposing approach, we performed a virtual screening of 1615 FDA-approved drugs based on drug-likeness and molecular docking against DNAP. Among these, 1430 compounds met Lipinski's rule of five for drug-likeness, with Doxycycline emerging as the most promising competitive inhibitor, binding strongly to the DNAP active site with a binding affinity of - 9.3 kcal/mol. This interaction involved significant hydrogen bonds, electrostatic interactions, and hydrophobic contacts, with Doxycycline demonstrating a stronger affinity than established antivirals for smallpox, including Cidofovir, Brincidofovir, and Tecovirimat. Stability and flexibility analyses through a 200 ns molecular dynamics simulation and normal mode analysis confirmed the robustness of Doxycycline binding to DNAP. Overall, our results suggest Doxycycline as a promising candidate for monkeypox treatment, though additional experimental and clinical studies are needed to confirm its therapeutic potential and clinical utility.\n\nThe online version contains supplementary material available at 10.1007/s40203-025-00307-7.", "doi": "10.1007/s40203-025-00307-7", "pmid": "39958784", "labels": [], "xrefs": [{"db": "pmc", "key": "PMC11825436"}, {"db": "pii", "key": "307"}], "notes": [], "created": "2026-09-23T12:27:43.222Z", "modified": "2026-09-23T12:27:43.307Z"}]}