Yusuf Tunde L, Oladipo Segun D, Zamisa Sizwe, Kumalo Hezekiel M, Lawal Isiaka A, Lawal Monsurat M, Mabuba Nonhlangabezo
Department of Chemical Sciences, University of Johannesburg, Doornfontein, P.O. Box 17011, Johannesburg 2028, South Africa.
Department of Chemical Sciences, Olabisi Onabanjo University, P. M. B., 2002 Ago-Iwoye, Nigeria.
ACS Omega. 2021 May 19;6(21):13704-13718. doi: 10.1021/acsomega.1c00906. eCollection 2021 Jun 1.
We report the synthesis and crystal structures of three new copper(II) Schiff-base complexes. The complexes have been characterized by elemental analysis and Fourier transform infrared (FT-IR) and UV-visible spectroscopies. The X-ray diffraction (XRD) analysis reveals that complexes and crystallize in a monoclinic space group 2/ and in a triclinic space group 1̅, each adopting a square planar geometry around the metal center. We use a density functional theory method to explore the quantum chemical properties of these complexes. The calculation proceeds with the three-dimensional (3D) crystal structure characterization of the complexes in which the calculated IR and UV-vis values are comparable to the experimental results. Charge distribution and molecular orbital analyses enabled quantum chemical property prediction of these complexes. We study the drug-likeness properties and binding potentials of the synthesized complexes. The in silico outcome showed that they could serve as permeability-glycoprotein (P-gp) and different cytochrome P450 substrates. Our calculations showed that the complexes significantly bind to cytochrome P450 3A4.
我们报道了三种新型铜（II）席夫碱配合物的合成及晶体结构。这些配合物已通过元素分析、傅里叶变换红外（FT-IR）光谱和紫外可见光谱进行了表征。X射线衍射（XRD）分析表明，配合物 和 结晶于单斜空间群2/ ， 结晶于三斜空间群1̅，每个配合物在金属中心周围均采用平面正方形几何结构。我们使用密度泛函理论方法来探索这些配合物的量子化学性质。计算过程基于配合物的三维（3D）晶体结构表征，其中计算得到的红外和紫外可见值与实验结果相当。电荷分布和分子轨道分析能够对这些配合物的量子化学性质进行预测。我们研究了合成配合物的类药性质和结合潜力。计算机模拟结果表明，它们可作为通透性糖蛋白（P-gp）和不同细胞色素P450的底物。我们的计算表明，这些配合物与细胞色素P450 3A4有显著结合。
