{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T18:35:45Z","timestamp":1791916545641,"version":"4.3.4"},"reference-count":47,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T00:00:00Z","timestamp":1646352000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Density functional theory (DFT), time-dependent density functional theory (TDDFT), quantum theory of atoms in molecules (QTAIM), and extended transition state natural orbitals for chemical valence (ETS-NOCV) have all been used to investigate the physicochemical and biological properties of curcumin and three complexes, i.e., Cur-M (M = Ni, Cu, and Mg). Based on DFT calculations, the enolic form (Cur-Enol) is more stable than the anti-diketone form (Cur-Anti diketone) favored for complexation. This enolic form stability was explained by the presence of three intramolecular hydrogen bonds according to the QTAIM analysis. Furthermore, the ETS-NOCV technique revealed that the enolic form had more significant antioxidant activity compared with the anti-diketone form. The calculations from the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) showed that the dimethyl sulfoxide (DMSO) solvent could dissolve all the curcumin tautomers Cur-Enol, Cur-Anti-diketone and Cur-Cu, Cur-Mg, and Cur-Ni complexes in contrast to benzene, acetone, octanol, ethanol, methanol, and water. Furthermore, except for Cur-Mg, which had a relatively low solubility (14 g\/L), all complexes were insoluble in water. Cur-Anti-diketone was considerably more soluble than Cur-Enol in the examined solvents.<\/jats:p>","DOI":"10.3390\/ijms23052832","type":"journal-article","created":{"date-parts":[[2022,3,6]],"date-time":"2022-03-06T20:38:16Z","timestamp":1646599096000},"page":"2832","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Multitask Quantum Study of the Curcumin-Based Complex Physicochemical and Biological Properties"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5530-1570","authenticated-orcid":false,"given":"Kaouther","family":"Baira","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie des Mat\u00e9riaux et des Vivants, Activit\u00e9 & R\u00e9activit\u00e9 (LCMVAR), Universit\u00e9 Batna 1, Batna 5000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Ounissi","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie des Mat\u00e9riaux et des Vivants, Activit\u00e9 & R\u00e9activit\u00e9 (LCMVAR), Universit\u00e9 Batna 1, Batna 5000, Algeria"},{"name":"Department of Process Engineering, Faculty of Technology, University Ferhat ABBAS S\u00e9tif 1, S\u00e9tif 19000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hafida","family":"Merouani","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie des Mat\u00e9riaux et des Vivants, Activit\u00e9 & R\u00e9activit\u00e9 (LCMVAR), Universit\u00e9 Batna 1, Batna 5000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9540-8532","authenticated-orcid":false,"given":"Manawwer","family":"Alam","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Kind Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9083-5559","authenticated-orcid":false,"given":"Nadia","family":"Ouddai","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie des Mat\u00e9riaux et des Vivants, Activit\u00e9 & R\u00e9activit\u00e9 (LCMVAR), Universit\u00e9 Batna 1, Batna 5000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6956-7924","authenticated-orcid":false,"given":"Alessandro","family":"Erto","sequence":"additional","affiliation":[{"name":"Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Universit\u00e0 degli Studi di Napoli Federico II, Piazzale Vincenzo Tecchio 80, 80125 Naples, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4228-2726","authenticated-orcid":false,"given":"Krishna Kumar","family":"Yadav","sequence":"additional","affiliation":[{"name":"Faculty of Science and Technology, Madhyanchal Professional University, Ratibad, Bhopal 462044, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saiful","family":"Islam","sequence":"additional","affiliation":[{"name":"Department of Geotechnics & Transportation, School of Civil Engineering, Faculty of Engineering, Universiti Teknologi Malaysia, Johor Bahru 81310, Malaysia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ji-Kwang","family":"Cheon","sequence":"additional","affiliation":[{"name":"Department of Earth Resources and Environmental Engineering, Hanyang University, Seoul 04763, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5478-765X","authenticated-orcid":false,"given":"Byong-Hun","family":"Jeon","sequence":"additional","affiliation":[{"name":"Department of Earth Resources and Environmental Engineering, Hanyang University, Seoul 04763, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8251-9724","authenticated-orcid":false,"given":"Yacine","family":"Benguerba","sequence":"additional","affiliation":[{"name":"Department of Process Engineering, Faculty of Technology, University Ferhat ABBAS S\u00e9tif 1, S\u00e9tif 19000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"456","DOI":"10.1038\/164456a0","article-title":"Antibacterial Action of Curcumin and Related Compounds","volume":"164","author":"Schraufstatter","year":"1949","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1016\/j.bbrc.2017.08.158","article-title":"Curcumin inhibits bladder cancer stem cells by suppressing Sonic Hedgehog pathway","volume":"493","author":"Wang","year":"2017","journal-title":"Biochem. 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