{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T02:22:22Z","timestamp":1791426142672,"version":"4.3.3"},"reference-count":50,"publisher":"Walter de Gruyter GmbH","issue":"9-10","funder":[{"DOI":"10.13039\/501100004242","name":"Princess Nourah bint Abdulrahman University","doi-asserted-by":"publisher","award":["PNURSP2026R357"],"award-info":[{"award-number":["PNURSP2026R357"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,25]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    <jats:italic>Staphylococcus warneri<\/jats:italic>\n                    is a Gram-positive bacterium increasingly associated with urinary tract and skin infections and shows emerging multidrug resistance. In this study,\n                    <jats:italic>S.\u00a0warneri<\/jats:italic>\n                    was cultured, and the virulence-associated\n                    <jats:italic>fmhA<\/jats:italic>\n                    gene was amplified, sequenced, and submitted to GenBank, representing the first reported molecular characterization of\n                    <jats:italic>fmhA<\/jats:italic>\n                    in this species. An ethnobotanical approach guided the selection of\n                    <jats:italic>Calliandra harrisii<\/jats:italic>\n                    for antimicrobial evaluation. Methanolic Soxhlet extraction followed by GC-MS analysis identified multiple bioactive phytochemicals. The three-dimensional structure of the Aminoacyl-transferase FemA (\n                    <jats:italic>fmhA<\/jats:italic>\n                    ) protein was modeled and validated, showing acceptable structural quality. Selected phytochemicals were screened using ADME criteria, molecular docking, and molecular dynamics simulations. Among them, spiro[1,3-dioxolane-2,2\u2032-[6,7] diazabicyclo[3.2.2] non-6-ene] demonstrated favorable binding affinity, structural stability during 100\u00a0ns simulations, and energetically favorable MM\/GBSA and MM\/PBSA profiles. Density functional theory analysis revealed a moderate HOMO\u2013LUMO gap, supporting balanced chemical reactivity and stability. Pharmacophore modeling and\n                    <jats:italic>in silico<\/jats:italic>\n                    toxicity prediction further suggested acceptable drug-likeness and low oral toxicity. Collectively, this integrated ethnobotanical and\n                    <jats:italic>in silico<\/jats:italic>\n                    framework identifies\n                    <jats:italic>C.\u00a0harrisii<\/jats:italic>\n                    as a promising source of antibacterial agents and highlights spiro[1,3-dioxolane-2,2\u2032-[6,7]diazabicyclo[3.2.2] non-6-ene] as a potential lead compound targeting\n                    <jats:italic>fmhA<\/jats:italic>\n                    in\n                    <jats:italic>S.\u00a0warneri<\/jats:italic>\n                    . Experimental validation is warranted to confirm its therapeutic potential.\n                  <\/jats:p>","DOI":"10.1515\/znc-2025-0274","type":"journal-article","created":{"date-parts":[[2026,2,28]],"date-time":"2026-02-28T19:04:47Z","timestamp":1772305487000},"page":"665-689","source":"Crossref","is-referenced-by-count":3,"title":["Structure-based drug discovery targeting\n                    <i>fmhA<\/i>\n                    in\n                    <i>Staphylococcus warneri<\/i>\n                    using extracts of\n                    <i>Calliandra harrisii<\/i>\n                    : an integrated ethnobotanical and\n                    <i>in silico<\/i>\n                    approach"],"prefix":"10.1515","volume":"81","author":[{"given":"Nouman","family":"Ali","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Faculty of Science and Technology , University of Central Punjab , 54590 , Lahore , Pakistan"},{"name":"Faculty of Physical and Biological Sciences , Rashid Latif Khan University , Lahore , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Naveed","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science and Technology , University of Central Punjab , 54590 , Lahore , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Waseem","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science and Technology , University of Central Punjab , 54590 , Lahore , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Nouman","family":"Majeed","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science and Technology , University of Central Punjab , 54590 , Lahore , Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1414-4174","authenticated-orcid":false,"given":"Mengue Ngadena","family":"Yolande Sandrine","sequence":"additional","affiliation":[{"name":"Neurosciences and Psychogerontology Axis, Laboratory of Developmental and Maldevelopment Psychology, Department of Psychology, Faculty of Arts, Letters, and Social Sciences , 107820 University of Yaound\u00e9 1 , P.O Box\u00a0755 , Yaound\u00e9 , Cameroon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abeer S.","family":"Aloufi","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science , Princess Nourah bint Abdulrahman University , P.O. Box 84428 , Riyadh , 11671 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ashwag","family":"Shami","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science , Princess Nourah bint Abdulrahman University , P.O. Box 84428 , Riyadh , 11671 , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maher S.","family":"Alwethaynani","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences , Shaqra University , Alquwayiyah , Riyadh , Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"374","published-online":{"date-parts":[[2026,2,26]]},"reference":[{"key":"2026090414582566811_j_znc-2025-0274_ref_001","doi-asserted-by":"crossref","unstructured":"Chew, YL, Ling Chan, EW, Tan, PL, Lim, YY, Stanslas, J, Goh, JK. 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