{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T22:56:38Z","timestamp":1790895398020,"version":"4.1.0"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T00:00:00Z","timestamp":1706745600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004686","name":"Deanship of Scientific Research, King Faisal University","doi-asserted-by":"publisher","award":["4971"],"award-info":[{"award-number":["4971"]}],"id":[{"id":"10.13039\/501100004686","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,2,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The main target of the current framework is the designing and synthesizing of novel iron\u00ad(III), cobalt\u00ad(II), and cupper\u00ad(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano\u00ad[3,2-c]\u00adquinoline-2,5\u00ad(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano\u00ad[3,2-c]\u00adquinoline-2,5\u00ad(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed.<\/jats:p>","DOI":"10.1021\/acsomega.3c06274","type":"journal-article","created":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T04:01:58Z","timestamp":1706760118000},"page":"6466-6481","source":"Crossref","is-referenced-by-count":65,"title":["Designing, Characterization, DFT, Biological Effectiveness,\nand Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II)\nComplexes Based on 4\u2011Hydroxy-2\n                    <i>H<\/i>\n                    -pyrano[3,2\u2011\n                    <i>c<\/i>\n                    ]quinoline-2,5(6\n                    <i>H<\/i>\n                    )-dione"],"prefix":"10.1021","volume":"9","author":[{"given":"Mai M.","family":"Khalaf","sequence":"first","affiliation":[{"name":"King Faisal University , , ,","place":["Al-Ahsa, Saudi Arabia, 31982"]},{"name":"Sohag University , , ,","place":["Sohag, Egypt, 82524"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6610-393X","authenticated-orcid":true,"given":"Hany M.","family":"Abd El-Lateef","sequence":"additional","affiliation":[{"name":"King Faisal University , , ,","place":["Al-Ahsa, Saudi Arabia, 31982"]},{"name":"Sohag University , , ,","place":["Sohag, Egypt, 82524"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Gouda","sequence":"additional","affiliation":[{"name":"King Faisal University , , ,","place":["Al-Ahsa, Saudi Arabia, 31982"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antar A.","family":"Abdelhamid","sequence":"additional","affiliation":[{"name":"Sohag University , , ,","place":["Sohag, Egypt, 82524"]},{"name":"Al-Baha University , , ,","place":["Al-Baha, Saudi Arabia, 65635"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7112-9918","authenticated-orcid":true,"given":"Amer A.","family":"Amer","sequence":"additional","affiliation":[{"name":"Sohag University , , ,","place":["Sohag, Egypt, 82524"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5979-2650","authenticated-orcid":true,"given":"Aly","family":"Abdou","sequence":"additional","affiliation":[{"name":"Sohag University , , ,","place":["Sohag, Egypt, 82524"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,2,1]]},"reference":[{"key":"2026081709172735900_cit1","article-title":"Quinoline heterocycles:\nsynthesis and bioactivity","volume-title":"Heterocycles-Synthesis\nand Biological Activities","author":"Rajesh","year":"2018"},{"issue":"9","key":"2026081709172735900_cit2","doi-asserted-by":"publisher","first-page":"493","DOI":"10.3390\/chemosensors11090493","article-title":"Recent\nTrends in Biosensors for Quinolone Detection:\nA Comprehensive Review","volume":"11","author":"Thurner","year":"2023","journal-title":"Chemosensors"},{"issue":"6","key":"2026081709172735900_cit3","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.3390\/molecules25061347","article-title":"Quinolone complexes with lanthanide\nions: An insight into their analytical applications and biological\nactivity","volume":"25","author":"Ma\u0306ciuca\u0306","year":"2020","journal-title":"Molecules"},{"issue":"4","key":"2026081709172735900_cit4","doi-asserted-by":"publisher","first-page":"355","DOI":"10.33263\/VRIAC134.355","article-title":"Annotated Review\non Various Biological Activities of\nQuinoline Molecule","volume":"13","author":"Kaur","year":"2023","journal-title":"Biointerface Res. Appl.\nChem."},{"key":"2026081709172735900_cit5","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1007\/5584_2019_428","article-title":"Quinolines\nand quinolones as antibacterial, antifungal,\nanti-virulence, antiviral and anti-parasitic agents","volume":"1282","author":"Senerovic","year":"2020","journal-title":"Adv. Exp. Med. Biol."},{"issue":"7","key":"2026081709172735900_cit6","doi-asserted-by":"publisher","first-page":"596","DOI":"10.1002\/prac.19943360707","article-title":"Syntheses\nof 3-Acyl-4-hydroxy-2 (1H) quinolones","volume":"336","author":"Kappe","year":"1994","journal-title":"Journal\nfu\u0308r Praktische Chemie\/Chemiker-Zeitung"},{"issue":"7","key":"2026081709172735900_cit7","doi-asserted-by":"publisher","first-page":"1061","DOI":"10.1016\/j.arabjc.2014.11.021","article-title":"Chemistry\nof 4-hydroxy-2 (1H)-quinolone. Part 2. 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