{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T23:40:52Z","timestamp":1784245252324,"version":"3.55.0"},"reference-count":44,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T00:00:00Z","timestamp":1745625600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T00:00:00Z","timestamp":1745625600000},"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":[[2025,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    A novel series of benzo[\n                    <jats:italic>b<\/jats:italic>\n                    ]oxepine\u20101,2,3\u2010triazole derivatives (\n                    <jats:bold>8a\u20138k<\/jats:bold>\n                    ) was synthesized through a well\u2010defined CuAAC pathway utilizing\n                    <jats:bold>5<\/jats:bold>\n                    as a key intermediate. Compounds\u00a0\n                    <jats:bold>8a\u20138k<\/jats:bold>\n                    were synthesized in good\u2010to\u2010excellent yield through a multi\u2010component reaction of\u00a0\n                    <jats:bold>1<\/jats:bold>\n                    \u00a0with phosphoryl trichloride under the Vilsmeier\u2010Haack reaction, followed by reduction, chlorination, azido\u2010methylation, and triazole, respectively.\u00a0The obtained products were physicochemically characterized by melting points, FT\u2010IR,\u00a0\n                    <jats:sup>1<\/jats:sup>\n                    H nuclear magnetic resonance (NMR),\n                    <jats:sup>13<\/jats:sup>\n                    C\u2010NMR, and high\u2010resolution mass spectrometry (electron ionization) analysis. Among them, compounds\u00a0\n                    <jats:bold>8d, 8h<\/jats:bold>\n                    , and\u00a0\n                    <jats:bold>8j<\/jats:bold>\n                    \u00a0(ZI\u00a0 = \u00a037 \u00b1 0.29, 36 \u00b1 0.31, and 35 \u00b1 0.15\u00a0mm, respectively) showed better activity against\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    \u00a0than the reference drug MXF (ZI\u00a0 = \u00a033 \u00b1 0.15\u00a0mm). In vitro antimicrobial activity results showed that compounds\u00a0\n                    <jats:bold>8d<\/jats:bold>\n                    \u00a0and\u00a0\n                    <jats:bold>8h<\/jats:bold>\n                    \u00a0exhibited potent activity against\n                    <jats:italic>Pseudomonas aeruginosa<\/jats:italic>\n                    (with MIC\u00a0values of 1.8 and 2.2\u00a0\u00b5g mL\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively), which was significantly stronger than MXF.\u00a0Notably, the substituted triazoles\n                    <jats:bold>8b<\/jats:bold>\n                    and\n                    <jats:bold>8h<\/jats:bold>\n                    \u00a0exhibited superior antifungal activity against\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    , with MICs of 5.0 and 3.8\u00a0\u00b5g mL\n                    <jats:sup>\u22121<\/jats:sup>\n                    , compared to other compounds in the series. The density functional theory (DFT) study was performed to investigate various electronic properties such as geometry optimization, global reactivity parameters, and frontier molecular orbitals (FMOs). Furthermore, the docking studies were executed on the synthesized derivatives in order to explain the binding interface of compounds with the active sites of the antibacterial protein. In addition, the potent compounds were also subjected to ADME\u2010Tox analysis to evaluate their pharmacokinetic properties, suggesting that all the compounds\u00a0exhibited comparable results.\u00a0These potent compounds observed in the current work may lead to promising candidates for future drug development.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202500520","type":"journal-article","created":{"date-parts":[[2025,4,13]],"date-time":"2025-04-13T22:36:46Z","timestamp":1744583806000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Design, Synthesis, and Biological Evaluation of New Benzo[\n                    <i>b<\/i>\n                    ]Oxepine\u2010Based 1,2,3\u2010Triazole Derivatives: Molecular Docking, DFT Analysis, In Silico Pharmacokinetics, and Identification of Antimicrobial Pharmacophore Sites"],"prefix":"10.1002","volume":"22","author":[{"given":"Rushendra Reddy","family":"Kothinti","sequence":"first","affiliation":[{"name":"Department of Chemistry, School of Applied Sciences REVA University Bengaluru Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3802-3166","authenticated-orcid":false,"given":"Lakshmi","family":"Basavegowda","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Applied Sciences REVA University Bengaluru Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Srinu","family":"Bhoomandla","sequence":"additional","affiliation":[{"name":"Department of Chemistry Geethanjali College of Engineering and Technology Medchal Telangana India"},{"name":"Department of Chemistry, School of Science GITAM (Deemed to be University) Hyderabad Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9350-1714","authenticated-orcid":false,"given":"Nageswara Reddy","family":"Gosu","sequence":"additional","affiliation":[{"name":"Department of Chemistry Vel Tech Rangarajan Dr. Sagunthala R &amp; D Institute of Science and Technology Avadi, Chennai Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-0212-756X","authenticated-orcid":false,"given":"Sudha","family":"Muppavarapu","sequence":"additional","affiliation":[{"name":"Department of Chemistry Nalla Narasimha Reddy Education Society's Group of Institutions Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3094-2395","authenticated-orcid":false,"given":"Tejeswara Rao","family":"Allaka","sequence":"additional","affiliation":[{"name":"Centre for Chemical Sciences and Technology, University College of Engineering Science and Technology Hyderabad Jawaharlal Nehru Technological University Hyderabad Hyderabad Telangana India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad","family":"Raish","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, College of Pharmacy King Saud University Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,4,26]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.33263\/BRIAC133.239"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mib.2019.10.008"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01781"},{"key":"e_1_2_9_5_1","doi-asserted-by":"crossref","unstructured":"M.Hasso\u2010Agopsowicz E.Sparrow A. 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