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Consequently, inhibiting FtsZ could prevent the formation of proto-filaments and interfere with the cell division machinery. The remarkable conservation of FtsZ across diverse bacterial species makes it a promising drug target for combating drug resistance. In the present study, 1072 berberine analogues were screened for favorable pharmacokinetic properties. A total of 60 compounds that fulfilled the drug-likeliness criteria and were found to be non-toxic were selected for virtual screening against\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    FtsZ protein (PDB ID: 8GZY). Molecular docking revealed a strong binding affinity of ZINC000524729297 (\u2212 8.73\u00a0kcal\/mol) and ZINC000604405393 (and \u2212\u20098.55\u00a0kcal\/mol) with FtsZ by strong intermolecular hydrogen bonds and hydrophobic interactions. Subsequently, the docking profiles were validated through a 500 ns MD simulation and MMPBSA analysis of the FtsZ-ligand complexes. The analysis revealed the FtsZ- ZINC524729297 and FtsZ-ZINC000604405393 complexes had the lowest root-mean-square deviation with lowest binding energy and enhanced conformational stability in a dynamic environment. These findings suggest that ZINC524729297 and ZINC000604405393 are the potent lead compound that targets FtsZ and requires further experimental validation.\n                  <\/jats:p>","DOI":"10.1038\/s41598-025-98835-x","type":"journal-article","created":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T07:08:40Z","timestamp":1745651320000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach"],"prefix":"10.1038","volume":"15","author":[{"given":"Aditi","family":"Roy","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2216-7488","authenticated-orcid":false,"given":"Anand","family":"Anbarasu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,4,26]]},"reference":[{"key":"98835_CR1","doi-asserted-by":"publisher","first-page":"e0158711","DOI":"10.1371\/journal.pone.0158711","volume":"11","author":"J von Wulffen","year":"2016","unstructured":"von Wulffen, J., Sawodny, O. & Feuer, R. 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