{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,31]],"date-time":"2026-07-31T08:57:29Z","timestamp":1785488249134,"version":"3.56.0"},"reference-count":78,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T00:00:00Z","timestamp":1769126400000},"content-version":"vor","delay-in-days":22,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2026,1]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The present work describes the synthesis of new 1,2,4\u2010triazole derivatives incorporating an amide moiety, obtained through a reaction sequence involving amidation, cyclization, and alkylation steps. Structural characterization of the synthesized 1,2,4\u2010triazole\u2013amide conjugates was confirmed by nuclear magnetic resonance (\n                    <jats:sup>1<\/jats:sup>\n                    H,\n                    <jats:sup>1<\/jats:sup>\n                    <jats:sup>3<\/jats:sup>\n                    C) and high\u2010resolution mass spectrometry analyses. The antimicrobial evaluation revealed significant activity, particularly against fungal strains such as\n                    <jats:italic>Candida<\/jats:italic>\n                    albicans,\n                    <jats:italic>Aspergillus<\/jats:italic>\n                    flavus, and Fusarium oxysporum, with minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) values ranging from 5 to 20\u00a0\u00b5g\/mL, and the most active compounds, 3d and 3c, showed MIC = 5\u00a0\u00b5g\/mL and MFC = 10\u00a0\u00b5g\/mL. Docking analysis further demonstrated favorable interactions of all derivatives with lanosterol 14\u2010\u03b1\u2010demethylase (CYP51), with compound\n                    <jats:bold>3d<\/jats:bold>\n                    exhibiting the highest binding affinity (\u22129.6\u00a0kcal\/mol). Molecular dynamics simulations confirmed the stability of the\n                    <jats:bold>3d<\/jats:bold>\n                    \u2010CYP51 complex (root mean square deviation &lt; 2.5 \u00c5 over 100\u00a0ns). Absorption, Distribution, Metabolism, Excretion, and Toxicity predictions and drug\u2010likeness assessments additionally indicated that the synthesized molecules possess acceptable pharmacokinetic properties, supporting their potential as antimicrobial agents.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202503349","type":"journal-article","created":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T17:54:27Z","timestamp":1769190867000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, Characterization, Density Functional Theory Calculation,\n                    <i>In Silico<\/i>\n                    and\n                    <i>In Vitro<\/i>\n                    Antimicrobial Evaluation of New 1,2,4\u2010Triazole\u2010Amide Conjugates"],"prefix":"10.1002","volume":"23","author":[{"given":"Fatima Zohra","family":"Nouayti","sequence":"first","affiliation":[{"name":"Laboratory of Medicinal Chemistry Drug Sciences Research Center Faculty of Medicine and Pharmacy Mohammed V University in Rabat  Rabat Morocco"},{"name":"Laboratory of Engineering of Organometallic, Molecular Materials, Environment, and Innovative Pedagogy Faculty of Sciences Dhar El Mahraz Sidi Mohamed Ben Abdellah University in Fez  Fez Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khaoula","family":"Faiz","sequence":"additional","affiliation":[{"name":"Laboratory of Biotechnology Environment Agri\u2010food and Health Faculty of Sciences Dhar El Mehraz Sidi Mohamed Ben Abdellah University in Fez  Fez Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yassine","family":"Rhazi","sequence":"additional","affiliation":[{"name":"Laboratory of Engineering of Organometallic, Molecular Materials, Environment, and Innovative Pedagogy Faculty of Sciences Dhar El Mahraz Sidi Mohamed Ben Abdellah University in Fez  Fez 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