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Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2024-01-08 , DOI: 10.1002/aoc.7358 Ahmed M. Abu‐Dief 1, 2 , Rafat M. El‐Khatib 1 , Tarek El‐Dabea 1, 3 , Mehran Feizi‐Dehnayebi 4 , Ibrahim Omar Barnawi 5 , Amal H. Alsehli 2 , Khalaf Al‐Ghamdi 2 , Mahmoud Abd El Aleem Ali Ali El‐Remaily 1
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2024-01-08 , DOI: 10.1002/aoc.7358 Ahmed M. Abu‐Dief 1, 2 , Rafat M. El‐Khatib 1 , Tarek El‐Dabea 1, 3 , Mehran Feizi‐Dehnayebi 4 , Ibrahim Omar Barnawi 5 , Amal H. Alsehli 2 , Khalaf Al‐Ghamdi 2 , Mahmoud Abd El Aleem Ali Ali El‐Remaily 1
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New Cu (II), VO (II), Ag(I), and Pd (II)-[BIP = 4,6-dimethyl-N-(octahydro-2H-benzimidazol-2-ylidene)pyrimidin-2-amine] chelates have been synthesized by the reaction of BIP ligand resulting from the condensation of benzimidazole guanidine as well as acetylacetone with tested metal salts. The suggested structures of prepared compounds have been investigated spectroscopically through (FT-IR, NMR, Mass spectra, and UV–Vis spectra), CHN analyses, conductivity, pH stability as well asmagnetic moment measurements. TGA studies have been also studied to govern the thermal behavior, stability, and decomposition of the metal chelates. Structural study of the tested chelates exposed their chemical transformation of ligand by chelation with the studied metals. The studies predicted a hexa-coordinated geometry for the Cu and VO chelates, whereas tetra-coordinated for the Ag and Pd chelates. DFT/B3LYP theoretical method was applied to obtain optimized geometry, molecular electrostatic potential (MEP) surface, and HOMO-LUMO analysis for tested compounds. For estimation in the in vitro study, all the tested compounds have been screened for their biochemical features, including antioxidant, antimicrobial performances, and cytotoxicity. The antioxidant performance of prepared molecules has been studied by DPPH study and all the tested chelates displayed close antioxidant performance against the standard drugs. The cytotoxic analysis of tested compounds has been estimated against various cancer cell lines: (Hep-G2, HCT-116, and MCF-7) using MTT analysis as well as calculated the cell viability for the corresponding human cell. The DNA binding capability for the tested compounds has been evaluated through absorption spectroscopic, viscosity estimation, as well as gel electrophoresis. The outcomes displayed a good binding tendency through the binding constant from 1.01 × 104 to 1.99 × 104 M−1 in the order BIPCu> BIPVO > BIPPd > BIPAg, respectively. Finally, docking simulation results indicated that the complexes were located in the intercalation site of DNA and confirmed experimental findings.
中文翻译：
一些新型苯并咪唑配合物的设计、制备、理化表征、结构构象、生物学评价和DNA相互作用
新 Cu (II)、VO (II)、Ag(I) 和 Pd (II)-[BIP = 4,6-二甲基-N-(八氢-2H-苯并咪唑-2-亚基)嘧啶-2-胺]螯合物是通过苯并咪唑胍以及乙酰丙酮与测试的金属盐缩合产生的 BIP 配体反应合成的。通过光谱（FT-IR、NMR、质谱和 UV-Vis 光谱）、CHN 分析、电导率、pH 稳定性以及磁矩测量对所制备化合物的建议结构进行了研究。TGA 研究还用于控制金属螯合物的热行为、稳定性和分解。所测试的螯合物的结构研究揭示了它们通过与所研究的金属螯合而发生的配体化学转变。研究预测 Cu 和 VO 螯合物具有六配位几何形状，而 Ag 和 Pd 螯合物具有四配位几何形状。应用 DFT/B3LYP 理论方法获得测试化合物的优化几何结构、分子静电势 (MEP) 表面和 HOMO-LUMO 分析。为了在体外研究中进行评估，所有测试的化合物都经过了生化特征的筛选，包括抗氧化、抗菌性能和细胞毒性。通过DPPH研究对制备的分子的抗氧化性能进行了研究，所有测试的螯合物都显示出与标准药物接近的抗氧化性能。使用 MTT 分析评估了测试化合物针对各种癌细胞系（Hep-G2、HCT-116 和 MCF-7）的细胞毒性分析，并计算了相应人类细胞的细胞活力。通过吸收光谱、粘度估计以及凝胶电泳评估了测试化合物的 DNA 结合能力。结果显示出良好的结合趋势，结合常数从1.01×10 4到1.99×10 4 M -1，顺序分别为BIPCu>BIPVO>BIPPd>BIPAg。最后，对接模拟结果表明复合物位于DNA的嵌入位点，证实了实验结果。
更新日期：2024-01-08
中文翻译：
一些新型苯并咪唑配合物的设计、制备、理化表征、结构构象、生物学评价和DNA相互作用
新 Cu (II)、VO (II)、Ag(I) 和 Pd (II)-[BIP = 4,6-二甲基-N-(八氢-2H-苯并咪唑-2-亚基)嘧啶-2-胺]螯合物是通过苯并咪唑胍以及乙酰丙酮与测试的金属盐缩合产生的 BIP 配体反应合成的。通过光谱（FT-IR、NMR、质谱和 UV-Vis 光谱）、CHN 分析、电导率、pH 稳定性以及磁矩测量对所制备化合物的建议结构进行了研究。TGA 研究还用于控制金属螯合物的热行为、稳定性和分解。所测试的螯合物的结构研究揭示了它们通过与所研究的金属螯合而发生的配体化学转变。研究预测 Cu 和 VO 螯合物具有六配位几何形状，而 Ag 和 Pd 螯合物具有四配位几何形状。应用 DFT/B3LYP 理论方法获得测试化合物的优化几何结构、分子静电势 (MEP) 表面和 HOMO-LUMO 分析。为了在体外研究中进行评估，所有测试的化合物都经过了生化特征的筛选，包括抗氧化、抗菌性能和细胞毒性。通过DPPH研究对制备的分子的抗氧化性能进行了研究，所有测试的螯合物都显示出与标准药物接近的抗氧化性能。使用 MTT 分析评估了测试化合物针对各种癌细胞系（Hep-G2、HCT-116 和 MCF-7）的细胞毒性分析，并计算了相应人类细胞的细胞活力。通过吸收光谱、粘度估计以及凝胶电泳评估了测试化合物的 DNA 结合能力。结果显示出良好的结合趋势，结合常数从1.01×10 4到1.99×10 4 M -1，顺序分别为BIPCu>BIPVO>BIPPd>BIPAg。最后，对接模拟结果表明复合物位于DNA的嵌入位点，证实了实验结果。
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