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The drugs available are effective in several cases, and the absence of vaccination is the crucial factor hindering the elimination of LF. The UDP\u2010<jats:italic>N<\/jats:italic>\u2010acetylmuramoyl\u2010L\u2010alanyl\u2010D\u2010glutamate\u20102,6\u2010diaminopimelate ligase (MurE) plays an important role in the peptidoglycan biosynthesis of <jats:italic>Wolbachia<\/jats:italic> endosymbiont <jats:italic>B. malayi<\/jats:italic>, which are reported to be a vital drug target for bacterial and endosymbiotic hosts. Thus, we selected the ATP binding cavity of MurE as the potential site to screen inhibitors. The MurE structure was modeled using AlphaFold due to the absence of an experimental structure. Structure\u2010based screening identified five potent phytochemicals targeting the ATP binding site with higher Glide scores and affinity. The top five phytochemicals CID 311, CID 445713, CID 441626, CID 39077, and CID 10814 showed a docking score of \u221216.812, \u221216.117, \u221215.668, \u221215.324, and \u221213.442\u00a0kcal\/mol, respectively. Further, the molecular dynamics simulations depicted the binding stability of the phytochemical inhibitors bound to the MurE complex. Moreover, ADME assessment and Density Functional Theory analyses of the predicted compounds have shown acceptable pharmacokinetic properties and high reactivity with the drug target of MurE.<\/jats:p>","DOI":"10.1002\/bab.2727","type":"journal-article","created":{"date-parts":[[2025,2,17]],"date-time":"2025-02-17T03:21:31Z","timestamp":1739762491000},"page":"1184-1194","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Potential Anti\u2010Filarial Molecules Against ATP Binding Site of MurE Enzyme: A Molecular Docking and Dynamics Approach to Combat Lymphatic Filariasis"],"prefix":"10.1002","volume":"72","author":[{"given":"Dhamodharan","family":"Prabhu","sequence":"first","affiliation":[{"name":"Center for Bioinformatics Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"},{"name":"Department of Biotechnology Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muthu Krishnan Dhivya","family":"Dharshini","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"},{"name":"Department of Biotechnology Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sundararaj","family":"Rajamanikandan","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"},{"name":"Department of Biochemistry Karpagam Academy of Higher Education Coimbatore Tamil Nadu India"},{"name":"School of Pharmaceutical Science and Technology Tianjin University Tianjin China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alwar Ramanujam","family":"Padmavathi","sequence":"additional","affiliation":[{"name":"Biofouling and Biofilm Processes Section, Water and Steam Chemistry Division Bhabha Atomic Research Centre Kalpakkam Tamil Nadu India"},{"name":"Homi Bhabha National Institute Anushaktinagar Mumbai Maharashtra India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6551-979X","authenticated-orcid":false,"given":"Palaniyandi","family":"Velusamy","sequence":"additional","affiliation":[{"name":"Innovation and Incubation Centre for Health Sciences (IICHS), Sree Balaji Medical College and Hospital (SBMCH) Bharath Institute of Higher Education and Research (BIHER) Chromepet Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8347-4687","authenticated-orcid":false,"given":"Subash C. 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