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A new series of polyfunctionally substituted phthalazine derivatives\n                    <jats:bold>3a\u2013j<\/jats:bold>\n                    were synthesized\n                    <jats:italic>via<\/jats:italic>\n                    a metal-free reaction of pyridazines\n                    <jats:bold>1a\u2013d<\/jats:bold>\n                    with arylidenes\n                    <jats:bold>2a\u2013d<\/jats:bold>\n                    in the presence of a catalytic amount of piperidine, in absolute ethanol as a solvent, under white LED lamp irradiation at room temperature using open air as oxidant, in 90\u201393% yields. A radical mechanism\n                    <jats:italic>via<\/jats:italic>\n                    single-electron transfer (SET) was confirmed using a radical scavenger. All synthesized products\n                    <jats:bold>3a\u2013j<\/jats:bold>\n                    were screened as potential antimicrobial and antibiofilm agents. Both compounds\n                    <jats:bold>3g<\/jats:bold>\n                    and\n                    <jats:bold>3j<\/jats:bold>\n                    are the most promising derivatives. Compound\n                    <jats:bold>3g<\/jats:bold>\n                    displayed outstanding activity against\n                    <jats:italic>Pseudomonas aeruginosa<\/jats:italic>\n                    and\n                    <jats:italic>Klebsiella pneumoniae<\/jats:italic>\n                    with a MIC value of 3.12 and 12.5\u00a0\u00b5g\/mL, respectively. Compound\n                    <jats:bold>3j<\/jats:bold>\n                    gave a Minimum Inhibitory Concentration (MIC) value of 6.25\u00a0\u00b5g\/mL for\n                    <jats:italic>P. aeruginosa<\/jats:italic>\n                    . As prospective antibiofilm agents against\n                    <jats:italic>P. aeruginosa<\/jats:italic>\n                    , compounds\n                    <jats:bold>3g<\/jats:bold>\n                    and\n                    <jats:bold>3j<\/jats:bold>\n                    exhibited inhibition with 81% and 75%, respectively. The geometrical structures were optimized using Density Functional Theory (DFT), frontier molecular orbitals (HOMO\u2013LUMO), along with global reactivity descriptors, such as chemical potential, electronegativity and electrophilicity, were computed to assess the compounds\u2019 chemical reactivity and stability. Spectral characteristics were interpreted to support the theoretical findings, while Molecular Electrostatic Potential (MEP) mapping was employed to visualize charge distribution and potential reactive sites. Furthermore, topological analyses, including Electron Localization Function (ELF) and Reduced Density Gradient\/Non-Covalent Interaction (RDG\/NCI) analysis, offered insights into intra- and intermolecular interactions and the nature of non-covalent bonding. Molecular docking simulations were performed and revealed favorable binding affinities and key interactions within the active sites, indicating potential antimicrobial and enzyme-inhibitory properties, especially with\n                    <jats:bold>3j<\/jats:bold>\n                    -\n                    <jats:italic>3LD6<\/jats:italic>\n                    with binding energy of \u2212\u20099.5\u00a0kcal\/mol.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-47154-w","type":"journal-article","created":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T02:57:27Z","timestamp":1777949847000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Novel green synthesis of polyfunctionally substituted phthalazines promoted by visible light, DFT studies and molecular docking with antimicrobial and antibiofilm potency"],"prefix":"10.1038","volume":"16","author":[{"given":"Ramadan A.","family":"Mekheimer","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Basma A.","family":"Khalifa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeinab Shawky","family":"Hashem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samar M. 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