Ashok, Ubale PanchsheelaKollur, Shiva PrasadAnil, NishadArun, Bansode PrakashJadhav, Sanjay NamdevSarsamkar, SanjayHelavi, Vasant BaburaoSrinivasan, AshaKaulage, SandeepVeerapur, RavindraAl-Rashed, SarahSyed, AsadOrtega-Castro, JoaquinFrau, JuanFlores-Holguin, NormaGlossman-Mitnik, Daniel2024-09-132024-09-132020-12Ashok UP, Kollur SP, Anil N, Arun BP, Jadhav SN, Sarsamkar S, et al. Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base. Molecules. 2020 Dec;25(24):5973.https://hdl.handle.net/20.500.13003/19764https://hdl.handle.net/20.500.12105/23004Herein, we report the synthesis and characterization of a new Schiff base ligand 3-[[(E)-(3-hydroxyphenyl)-methylidene]amino]-2-methyl-quinazolin-4(3H)-one (HAMQ) and its Cd(II), Ni(II), Zn(II), and Cu(II) complexes (C-1-C-4). The ligand HAMQ was synthesized by reacting 3-hydroxybenzaldehyde and 3-amino-2-methyl-4(3H)-quinazolinone in a 1:1 molar ratio. The structure of the ligand and its complexes (C-1-C-4) were evaluated using ultraviolet (UV)-visible (Vis) light spectroscopy, H-1-NMR, Fourier-transform infrared (FT-IR) spectroscopy, MS, elemental analysis, conductance data, and thermogravimetric analysis (TGA). The characterization results suggested that the bidentate ligand, HAMQ, coordinated to the metal center through the lactum oxygen and the azomethine nitrogen. Moreover, all the metal complexes were analyzed using powder X-ray diffraction studies, which revealed that all of them belong to a triclinic crystal system. The research was supplemented by density functional theory (DFT) studies on the IR and UV-Vis spectra, as well as the chemical reactivity of the HAMQ and its four metallic derivatives making use of conceptual density functional theory (CDFT) by means of KID (Koopmans in DFT) methodology. The synthesized complexes displayed significant in vitro anticancer activity against human cancer cell lines (HeLa and HCT-115).enghttp://creativecommons.org/licenses/by/4.0/3-quinolin-4(3H)-oneMetal complexesSpectral studiesChemical reactivity propertiesConceptual DFTQuinazolinonesSpectroscopy, Fourier Transform InfraredZincCopperHumansCadmiumCell Line, TumorAntineoplastic AgentsCell ProliferationLigandsNickelSchiff BasesDensity Functional TheorySpectrophotometryCoordination Complexesresearch articleAttribution 4.0 International333394332524597310.3390/molecules252459731420-3049Moleculesopen accessLínea Celular TumoralProliferación CelularTeoría Funcional de la DensidadLigandosNíquelCobreComplejos de CoordinaciónAntineoplásicosHumanosCadmioQuinazolinonasBases de SchiffEspectrofotometríaEspectroscopía Infrarroja por Transformada de FourierZinc2-s2.0-85098745074603247400001L633848289