Chemistry Department, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 76971, Dammam 31441, Saudi Arabia.
Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
Molecules. 2022 Jan 19;27(3):649. doi: 10.3390/molecules27030649.
Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all syntheses was obtained by the Gaussian09 program via the DFT/B3LYP method and showed that all of the metal complexes adopted a square-pyramidal structure. The essential parameters, electrophilicity (ω) value and expression for the maximum charge that an electrophile molecule may accept (ΔN) showed the practical biological potency of [VO(CTZ)] 2HO. The complexes were also evaluated for their propensity to bind to DNA through UV-vis absorption titration. The result revealed a high binding ability of the [VO(CTZ)] 2HO complex with K = 1.40 × 10⁶ M. Furthermore, molecular docking was carried out to study the behavior of the VO (II) complexes towards colon cancer cell (3IG7) protein. A quantitative structure-activity relationship (QSAR) study was also implemented for the newly synthesized compounds. The results of validation indicate that the generated QSAR model possessed a high predictive power (R = 0.97). Within the investigated series, the [VO(CTZ)] 2HO complex showed the greatest potential the most selective compound comparing to the stander chemotherapy drug.
四种新的基于药物的氧化钒（IV）配合物通过各种光谱技术进行了合成和表征，包括摩尔电导率、磁测量和热重分析。此外，通过 Gaussian09 程序使用 DFT/B3LYP 方法获得了所有合成物的最佳结构几何形状，表明所有金属配合物均采用四方锥结构。关键参数、亲电性（ω）值和表示亲电分子可能接受的最大电荷数（ΔN）表明了 [VO(CTZ)] 2HO 的实际生物学效力。还通过紫外可见吸收滴定法评估了这些配合物与 DNA 结合的倾向。结果表明，[VO(CTZ)] 2HO 配合物具有高的结合能力，K = 1.40 × 10⁶ M。此外，还进行了分子对接研究，以研究 VO（II）配合物对结肠癌细胞（3IG7）蛋白的行为。还对新合成的化合物进行了定量构效关系（QSAR）研究。验证结果表明，所生成的 QSAR 模型具有很高的预测能力（R = 0.97）。在所研究的系列中，[VO(CTZ)] 2HO 配合物显示出最大的潜力，与标准化疗药物相比，是最具选择性的化合物。
Zotero 插件
