Ahmed Ayman H, Althobaiti Ibrahim O, Alenezy Ebtsam K, Asiri Yazeed M, Ghalab Sobhy, Hussein Omar A
Department of Chemistry, College of Science, Jouf University, Sakaka 72341, Saudi Arabia.
Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia.
Molecules. 2024 Sep 6;29(17):4239. doi: 10.3390/molecules29174239.
A condensation reaction of salicylic acid with formaldehyde in the presence of sulfuric acid led to the synthesization of the bis(2-hydroxy-3-carboxyphenyl)methane (BHCM) ligand, which was subsequently allowed to bind with nickel (II) ions. In light of the information obtained from the elemental analyses (C, H, and M), spectral (IR, MS, H-NMR, and UV-Vis) and thermal and magnetic measurements, the most likely structures of the ligand and complex have been identified. It has been suggested that the BHCM coordinates in a tetradentate manner with two Ni(II) ions to produce an octahedral binuclear complex. The SEM and TEM morphology of the compounds showed spherical shapes. An X-ray diffraction analysis indicated a considerable difference in the diffraction patterns between BHCM (crystalline) and Ni-BHCM (amorphous), and the Scherrer equation was used to calculate the crystallite size. Some optical characteristics were estimated from UV-Vis spectra. The ligand and its nickel(II) complex underlie the range of semiconductors. It was verified that for human lung (A-549) cancer, the BHCM compound displayed a significant barrier to the proliferation test in noncancerous cells (human lung fibroblasts, WI-38), which was also undertaken. To demonstrate the binding affinities of the chosen compounds (BHCM and Ni-BHCM) in the receptor protein's active site [PDB ID: 5CAO], a molecular docking (MD) study was carried out.
在硫酸存在下,水杨酸与甲醛发生缩合反应,合成了双(2-羟基-3-羧基苯基)甲烷(BHCM)配体,随后使其与镍(II)离子结合。根据元素分析(碳、氢和金属)、光谱分析(红外光谱、质谱、氢核磁共振谱和紫外可见光谱)以及热学和磁学测量获得的信息,确定了配体和配合物最可能的结构。有人提出,BHCM以四齿方式与两个镍(II)离子配位,形成八面体双核配合物。化合物的扫描电子显微镜(SEM)和透射电子显微镜(TEM)形态显示为球形。X射线衍射分析表明,BHCM(晶体)和镍-BHCM(非晶体)的衍射图谱存在显著差异,并使用谢乐方程计算微晶尺寸。从紫外可见光谱估计了一些光学特性。该配体及其镍(II)配合物属于半导体范围。经证实,对于人肺癌(A-549),BHCM化合物在非癌细胞(人肺成纤维细胞,WI-38)的增殖试验中显示出显著的抑制作用,该试验也已进行。为了证明所选化合物(BHCM和镍-BHCM)在受体蛋白活性位点[PDB ID:5CAO]中的结合亲和力,进行了分子对接(MD)研究。