Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
Chemistry Department, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 76971, Dammam 31441, Saudi Arabia.
Molecules. 2022 Apr 27;27(9):2796. doi: 10.3390/molecules27092796.
Vanadium compounds have been set in various fields as anticancer, anti-diabetic, anti-parasitic, anti-viral, and anti-bacterial agents. This study reports the synthesis and structural characterization of oxidovanadium(IV)-based imidazole drug complexes by the elemental analyzer, molar conductance, magnetic moment, spectroscopic techniques, as well as thermal analysis. The obtained geometries were studied theoretically using density functional theory (DFT) under the B3LYP level. The DNA-binding nature of the ligands and their synthesized complexes has been studied by the electronic absorption titrations method. The biological studies were carried with in-vivo assays and the molecular docking method. The EPR spectra asserted the geometry around the vanadium center to be a square pyramid for metal complexes. The geometries have been confirmed using DFT under the B3LYP level. Moreover, the quantum parameters proposed promising bioactivity of the oxidovanadium(IV) complexes. The results of the DNA-binding revealed that the investigated complexes bind to DNA via non-covalent mode, and the intrinsic binding constant (K) value for the [VO(SO)(MNZ)] HO complex was promising, which was 2.0 × 10 M. Additionally, the cytotoxic activity of the synthesized complexes exhibited good inhibition toward both hepatocellular carcinoma (HepG-2) and human breast cancer (HCF-7) cell lines. The results of molecular docking displayed good correlations with experimental cytotoxicity findings. Therefore, these findings suggest that our synthesized complexes can be introduced as effective anticancer agents.
钒化合物已在多个领域被用作抗癌、抗糖尿病、抗寄生虫、抗病毒和抗菌剂。本研究报告了通过元素分析仪、摩尔电导率、磁矩、光谱技术以及热分析合成和结构表征氧化钒（IV）基咪唑药物配合物。使用密度泛函理论（DFT）在 B3LYP 水平下对获得的几何形状进行了理论研究。通过电子吸收滴定法研究了配体及其合成配合物的 DNA 结合性质。通过体内试验和分子对接法进行了生物学研究。EPR 光谱表明金属配合物中钒中心周围的几何形状为四方锥。使用 B3LYP 水平下的 DFT 证实了这些几何形状。此外，量子参数提出了氧化钒（IV）配合物具有良好生物活性的可能性。DNA 结合研究结果表明，所研究的配合物通过非共价模式与 DNA 结合，并且 [VO(SO)(MNZ)] HO 配合物的固有结合常数（K）值很有前景，为 2.0×10 M。此外，合成配合物的细胞毒性活性对肝癌（HepG-2）和人乳腺癌（HCF-7）细胞系均表现出良好的抑制作用。分子对接的结果与实验细胞毒性结果显示出良好的相关性。因此，这些发现表明我们合成的配合物可以作为有效的抗癌药物。
