title: Solvatochromism, DNA binding, antitumor activity and molecular modeling study of mixed-ligand copper(II) complexes containing the bulky ligand: bis[N-(p-tolyl)imino]acenaphthene.
abstract: Four mixed-ligand copper(II) complexes of the nitrogen ligand bis[N-(p-tolyl)imino]acenaphthene 1 (p-Tol-BIAN). These complexes, namely [Cu(p-Tol-BIAN)2](ClO4)2 2, [Cu(p-Tol-BIAN)(acac)](ClO4) 3, [Cu(p-Tol-BIAN)Cl2] 4 and [Cu(p-Tol-BIAN)(AcOH)(2)](ClO4)2 5, were prepared and characterized. Solvatochromism of the novel copper complexes in various solvents has been studied. Molecular mechanics (MM+) and molecular dynamic simulations have been performed to learn more about the solvatochromic behaviour and the DNA binding affinity of these complexes.
authors.affiliation: Department of Chemistry, Faculty of Science, Mansoura University, Mansoura 35516, Egypt. uelayaan@kfu.edu.sa
authors.forename: Usama
authors.initials: U
authors.lastname: El-Ayaan
authors.forename: Alaa A-M
authors.initials: AA
authors.lastname: Abdel-Aziz
authors.forename: Shar
authors.initials: S
authors.lastname: Al-Shihry
mesh_terms: D000042:Absorption; D000073:Acenaphthenes / Q000737:chemistry* / Q000494:pharmacology*; D000818:Animals; D001772:Blood Cell Count; D002286:Carcinoma, Ehrlich Tumor / Q000401:mortality; D002413:Cations, Divalent / Q000737:chemistry*; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D003116:Color; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D004247:DNA / Q000378:metabolism*; D008024:Ligands; D008739:Methyl Green / Q000737:chemistry; D051379:Mice; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D055672:Static Electricity; D015996:Survival Rate; D013816:Thermodynamics
chemical_list: D000073:Acenaphthenes; D002413:Cations, Divalent; D008024:Ligands; D012997:Solvents; C522495:bis(N-(4-tolyl)imino)acenaphthene; D003300:Copper; D008739:Methyl Green; D004247:DNA