Abstract A new dianionic ligand, 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea(CBEDEA), and its Ni(II) and Cu(II) complexes have been synthesized. X-ray single crystal analysis of CBEDEA shows that the molecule crystallized in the triclinic crystal system, space group P-1, with two molecules per unit cell. The studied compounds were further characterized by FT-IR, UV-VIS,1H NMR and mass spectroscopy. The metal complexes were isolated as four coordinated ML(M: Ni(II), Cu(II), L:CBEDEA) molecules. Computational studies on CBEDEA gave electrostatic potential energy isovalues which showed that there is a higher probability of metal coordination around the carbonyl and thione groups. Results of non-covalent interaction studies revealed the presence of significant amount of hydrogen bonding and other weak non-covalent interactions in the molecule. Docking calculations on CBEDEA and its Ni(II) and Cu(II) metal complexes revealed that they have affinity for beta-lactamase, a protein implicated in antibiotic drug-resistant mechanism. Complexation with the metal ion shrank the size of the molecule and enabled the metal complexes to fit more appropriately within the binding groove of the protein resulting in the improved affinity over CBEDEA ligand. Target-ligand binding interactions resulted from hydrophobicity and possibility of hydrogen bonding of the molecules. In vitro screening of the compounds against 17 bacteria and 4 yeasts confirmed their antimicrobial potency against more susceptible Gram-positive bacteria. Results of this study suggest that the metal complexes could be developed into novel antimicrobial compounds.

中文翻译：

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1-(4-氯苯甲酰基)-3-[2-(2-{2-[3-(4-氯苯甲酰基)-硫脲基]-乙氧基}乙氧基)乙基]-硫脲的合成、晶体结构、计算分析和生物学特性及其Ni(II)和Cu(II)配合物

摘要 一种新的双阴离子配体，1-(4-氯苯甲酰基)-3-[2-(2-{2-[3-(4-氯苯甲酰基)-硫脲基]-乙氧基}乙氧基)乙基]-硫脲(CBEDEA)，和其Ni(II)和Cu(II)配合物已被合成。CBEDEA 的 X 射线单晶分析表明，该分子在三斜晶系中结晶，空间群 P-1，每个晶胞有两个分子。通过FT-IR、UV-VIS、1H NMR和质谱对所研究的化合物进行了进一步表征。金属配合物被分离为四个配位的 ML(M: Ni(II), Cu(II), L:CBEDEA) 分子。CBEDEA 的计算研究给出了静电势能等值，这表明羰基和硫酮基团周围金属配位的可能性更高。非共价相互作用研究的结果表明分子中存在大量的氢键和其他弱的非共价相互作用。CBEDEA 及其 Ni(II) 和 Cu(II) 金属配合物的对接计算表明，它们对 β-内酰胺酶具有亲和力，β-内酰胺酶是一种与抗生素耐药机制有关的蛋白质。与金属离子的络合缩小了分子的大小，并使金属络合物能够更合适地嵌入蛋白质的结合沟中，从而提高了对 CBEDEA 配体的亲和力。目标-配体结合相互作用是由分子的疏水性和氢键的可能性引起的。针对 17 种细菌和 4 种酵母的化合物的体外筛选证实了它们对更敏感的革兰氏阳性菌的抗菌效力。