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In vitro antimicrobial assay against a range of bacterial and fungal strains, including Gram\u2010positive (\n                    <jats:italic>Staphylococcus aureus<\/jats:italic>\n                    and\n                    <jats:italic>Streptococcus pyogenes<\/jats:italic>\n                    ) and Gram\u2010negative bacteria (\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    and\n                    <jats:italic>Pseudomonas aeruginosa<\/jats:italic>\n                    ), as well as fungal species (\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    and\n                    <jats:italic>Aspergillus niger<\/jats:italic>\n                    ), has demonstrated superior antibacterial activity against Gram\u2010negative bacteria by most derivatives. Interestingly, compounds\n                    <jats:bold>6b<\/jats:bold>\n                    ,\n                    <jats:bold>6c<\/jats:bold>\n                    , and\n                    <jats:bold>6j<\/jats:bold>\n                    exhibited the highest potency, with MIC values of 20\u00a0\u00b5g\/mL against\n                    <jats:italic>E. coli<\/jats:italic>\n                    , 50\u00a0\u00b5g\/mL against\n                    <jats:italic>S. aureus<\/jats:italic>\n                    , and 80\u00a0\u00b5g\/mL against\n                    <jats:italic>E. coli<\/jats:italic>\n                    and\n                    <jats:italic>A. niger<\/jats:italic>\n                    , which is better than their respective standard drugs. The structural details and mechanistic insights of flavone derivatives\n                    <jats:bold>6a<\/jats:bold>\n                    \u2013\n                    <jats:bold>6k<\/jats:bold>\n                    were assessed by computational studies, including DFT, molecular docking, and ADMET analysis. HOMO\u2013LUMO analysis indicated compound\n                    <jats:bold>6b<\/jats:bold>\n                    exhibited enhanced chemical reactivity, correlating with its superior antibacterial activity against\n                    <jats:italic>E. coli<\/jats:italic>\n                    . Molecular docking revealed strong binding affinities, especially for\n                    <jats:bold>6b<\/jats:bold>\n                    and\n                    <jats:bold>6j<\/jats:bold>\n                    , suggesting their potential as therapeutic agents. These compounds adhered to Lipinski's rule and displayed favorable ADMET properties. Molecular dynamics simulations of\n                    <jats:bold>6b<\/jats:bold>\n                    showed stable binding within the 4PRV protein (\n                    <jats:italic>E. coli<\/jats:italic>\n                    ) active site. This study highlights the potential of flavone derivatives as promising antimicrobial agents, offering a new avenue for combating antibiotic resistance.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502136","type":"journal-article","created":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T15:54:41Z","timestamp":1758642881000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Synthesis, Characterization, and Computational Insights of Flavone Derivatives as Promising Antimicrobial Agents"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-0802-3460","authenticated-orcid":false,"given":"Sharad","family":"Gavale","sequence":"first","affiliation":[{"name":"Department of Applied Science and Humanities, School of Engineering and Sciences MIT Art, Design and Technology University Pune India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-5879-6948","authenticated-orcid":false,"given":"Devshri","family":"Zade","sequence":"additional","affiliation":[{"name":"Department of Applied Science and Humanities, School of Engineering and Sciences MIT Art, Design and Technology University Pune India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7768-5162","authenticated-orcid":false,"given":"Khushbu","family":"Patil","sequence":"additional","affiliation":[{"name":"Department of Applied Science and Humanities, School of Engineering and Sciences MIT Art, Design and Technology University Pune India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9525-8447","authenticated-orcid":false,"given":"Rasana","family":"Yadav","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy The Maharaja Sayajirao University of Baroda  Vadodara India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7113-0345","authenticated-orcid":false,"given":"Prashant R.","family":"Murumkar","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy The Maharaja Sayajirao University of Baroda  Vadodara India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1498-9764","authenticated-orcid":false,"given":"Rahul","family":"Kadu","sequence":"additional","affiliation":[{"name":"Department of Applied Science and Humanities, School of Engineering and Sciences MIT Art, Design and Technology University Pune India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,9,23]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1179\/2047773215Y.0000000030"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2024.116966"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2021.105175"},{"key":"e_1_2_8_5_1","unstructured":"J.O'Neill Tackling Drug\u2010Resistant Infections Globally: Final Report and Recommendations(Wellcome Trust 2016)."},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.202200571"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00369-11"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0MD00436G"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhin.2020.02.023"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c02205"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3MD00128H"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201200355"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2014.07.013"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2005.09.002"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.3945\/an.116.012948"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2005.07.013"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202402780"},{"key":"e_1_2_8_18_1","volume-title":"Key Heterocycle Cores for Designing Multitargeting Molecules","author":"Silakari O.","year":"2018"},{"key":"e_1_2_8_19_1","volume-title":"The Handbook of Natural Flavonoids","author":"Harborne J. 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