Askerov Rizvan Kamiloglu, El Bakri Youness, Osmanov Vladimir Kimovich, Ahmad Sajjad, Saravanan Kandasamy, Borisova Galina Nikolaevna, Nazarov Rovshan Hafiz Oglu, Baranov Evgeny Vladimirovich, Fukin Georgy Konstantinovich, Fukina Diana Georgievna, Khrustalev Victor Nikolaevich, Borisov Aleksandr Vladimirovich
Baku State University, Baku, Azerbaijan.
Department of Theoretical and Applied Chemistry, South Ural State University, Lenin prospect 76, Chelyabinsk 454080, Russia.
J Inorg Biochem. 2022 Jun;231:111791. doi: 10.1016/j.jinorgbio.2022.111791. Epub 2022 Mar 11.
New complex compounds (I) - (IV) were synthesized by the reaction of 1-(2-fluorofluorophenyl) -1,4-dihydro-5H-tetrazole-5-thione (HL), 1-(2-methylphenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL) and 1-(2-chlorochlorophenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL) with cadmium chloride. By X-ray diffraction analysis, molecular and crystal structures of complexes (I), (II), (III) and (IV) are determined. (CIF files CCDC № 2,003,797 (I), 1,993,454 (II), 2,151,359 (III), 2,098,997 (IV)). Hirshfeld surface analysis, frontier orbital analysis, atomic charges, electrostatic potential, nonlinear optical properties, and natural bond analysis of all three‑cadmium metal-organic complexes were discussed. A molecular docking study was used to investigate compounds' binding and interactions with DNA molecules, which predicted compound I as the best binder at the DNA minor groove and demonstrated closed distance interactions. In a long run of molecular dynamics simulations, the compound I complex was also depicted with good dynamics.
通过1-(2-氟苯基)-1,4-二氢-5H-四唑-5-硫酮(HL)、1-(2-甲基苯基)-1,4-二氢-5H-四唑-5-硫酮(HL)和1-(2-氯苯基)-1,4-二氢-5H-四唑-5-硫酮(HL)与氯化镉反应合成了新型配合物(I)-(IV)。通过X射线衍射分析确定了配合物(I)、(II)、(III)和(IV)的分子和晶体结构。(CIF文件CCDC编号2,003,797 (I)、1,993,454 (II)、2,151,359 (III)、2,098,997 (IV))。讨论了所有三种镉金属有机配合物的Hirshfeld表面分析、前线轨道分析、原子电荷、静电势、非线性光学性质和自然键分析。采用分子对接研究来研究化合物与DNA分子的结合和相互作用，预测化合物I是在DNA小沟处的最佳结合剂，并证明了近距离相互作用。在长时间的分子动力学模拟中，化合物I配合物也表现出良好的动力学性能。
