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The bacterial enoyl\u2010acyl carrier protein reductase (FabI), an essential enzyme in fatty acid biosynthesis, represents a promising target for narrow\u2010spectrum antimicrobials. This study aimed to define consensus pharmacophore models and interaction profiles for FabI through an integrated computational approach. ConPhar and FTMap analyses were applied to experimental structures and molecular dynamics (MD) simulations, while protein\u2013ligand interactions from crystallographic complexes were evaluated using PLIP. Results revealed a conserved binding core involving residues Y156\/Y157 and A95 in both species. We also assessed the reliability of residues located in flexible regions by comparing MD snapshots and experimental structures, as well as the contribution of inhibitor\u2013cofactor interactions. Surface mapping identified Y146\/Y147 as a key residue, consistent with its reported role in resistance mutations. Additionally, residues I200 (\n                    <jats:italic>E. coli<\/jats:italic>\n                    ), V201 (\n                    <jats:italic>S. aureus<\/jats:italic>\n                    ), and F203\/F204 were identified as potential unexplored interaction sites. Finally, validated consensus pharmacophore models were proposed for future virtual screening and inhibitor design.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.70410","type":"journal-article","created":{"date-parts":[[2026,7,31]],"date-time":"2026-07-31T11:44:27Z","timestamp":1785498267000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Underexplored Ligand\u2010Binding Features of FabI From\n                    <i>Staphylococcus aureus<\/i>\n                    and\n                    <i>Escherichia coli<\/i>\n                    : A Comparative Pharmacophoric Modeling and Surface Mapping Approach"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-6035-6738","authenticated-orcid":false,"given":"Pedro Ten\u00f3rio T. 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School of Chemistry Universidad Nacional Aut\u00f3noma de M\u00e9xico  Mexico City Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4940-1107","authenticated-orcid":false,"given":"Jos\u00e9 L.","family":"Medina\u2010Franco","sequence":"additional","affiliation":[{"name":"DIFACQUIM Research Group Department of Pharmacy School of Chemistry Universidad Nacional Aut\u00f3noma de M\u00e9xico  Mexico City Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7505-8659","authenticated-orcid":false,"given":"Mateus S\u00e1 M.","family":"Serafim","sequence":"additional","affiliation":[{"name":"Departamento de Produtos Farmac\u00eauticos Faculdade de Farm\u00e1cia Universidade Federal de Minas Gerais (UFMG)  Belo Horizonte Minas Gerais Brazil"},{"name":"Departamento de An\u00e1lises Cl\u00ednicas e Toxicol\u00f3gicas Faculdade de Farm\u00e1cia Universidade Federal de Minas Gerais (UFMG)  Belo 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