以氨基硫脲或4-甲基-3-氨基硫脲或4-苯基氨基硫脲、脱氢乙酸(DHA)和二丁基锡、二苯基锡、二环己基锡和双[(三甲基硅基)甲基]锡为原料，通过三组分一锅反应制备有机锡配合物。 (IV) 氧化物；所有复合物均通过红外 (IR)、紫外-可见 (UV-vis)、质谱 (MS) 和核磁共振 (NMR) 光谱进行表征。 119Sn NMR揭示了与溶液中五配位环境相对应的化学位移。两种配合物的X射线晶体学证明，通过来自配体的三个供体原子、硫醇的硫、亚胺基团的氮和吡喃环的氧，在锡周围形成了具有五配位几何结构的单体配合物。五配位配合物3a（Bu2SnL3）、3c（Ph2SnL3）和3d（Cy2SnL3）酸的几何形状介于方锥体和三角双锥体之间，配合物1a（Bu2SnL1）采用双锥体三角几何形状（BPT）。磺基罗丹明 B 测定评估了有机锡 (IV) 复合物对 MDA-MB-231 和 MCF-7（人乳腺癌）细胞系以及一种正常 COS-7（非洲绿猴肾成纤维细胞）的细胞毒性。 IC50值证明对癌细胞具有显着的抗增殖作用；该复合物比顺铂阳性对照和相应的配体脱氢缩氨基硫脲 (L1)、脱氢乙酸-N(4)-缩氨基硫脲 (L2) 和脱氢乙酸-N(4)-缩氨基硫脲 (L3) 更有效。 IC50值还表明，有机锡(IV)复合物对三阴性乳腺细胞系MDA-MB-231的细胞毒性比MCF-7更强，从而诱导显着的形态学改变。通过荧光评估有机锡(IV) 1c (Ph2SnL1)、1d (Cy2SnL1) 和 1e (((CH3)3SiCH2)2SnL1) 与 ss-DNA 的相互作用；荧光强度的变化表明溴化乙锭（EB）的置换，证实了有机锡（IV）复合物与单链DNA的相互作用；结果显示DNA结合亲和力。通过等温滴定量热法获得的热力学参数表明1c (Ph2SnL1)与ss-ADN的相互作用是放热的。分子对接研究还表明，有机锡（IV）复合物通过传统的氢键、碳氢键和π-烷基相互作用插入DNA中。此外，这些复合物对 DNA 的亲和力比顺铂更强。版权所有 © 2023 Elizabeth Gómez 等人。

Organotin complexes were prepared through a one-pot reaction with three components by reacting thiosemicarbazide or 4-methyl-3-thiosemicarbazide or 4-phenylthiosemicarbazide, dehydroacetic acid (DHA) and dibutyl, diphenyl, dicyclohexyl, and bis[(trimethylsilyl)methyl]tin(IV) oxides; all complexes were characterized by infrared (IR), ultraviolet-visible (UV-vis), mass spectrometry (MS), and nuclear magnetic resonance (NMR) spectroscopy. The 119Sn NMR revealed chemical shifts corresponding to a pentacoordinated environment in solution. The X-ray crystallography of the two complexes evidenced the formation of monomeric complexes with a pentacoordinated geometry around tin via three donor atoms from the ligand, the sulfur of the thiol, the nitrogen of the imine group, and the oxygen of the pyran ring. The geometries of the five-coordinated complexes 3a (Bu2SnL3), 3c (Ph2SnL3), and 3d (Cy2SnL3) acid were intermediate between square pyramidal and trigonal bipyramidal, and complex 1a (Bu2SnL1) adopted a bipyramidal trigonal geometry (BPT). The sulforhodamine B assay assessed the cytotoxicity of organotin(IV) complexes against the MDA-MB-231 and MCF-7 (human mammary adenocarcinoma) cell lines and one normal COS-7 (African green monkey kidney fibroblast). The IC50 values evidenced a significant antiproliferative effect on cancer cells; the complexes were more potent than the positive cisplatin control and the corresponding ligands, dehydroacetic acid thiosemicarbazone (L1), dehydroacetic acid-N(4)-methylthiosemicarbazone (L2), and dehydroacetic acid-N(4)-phenylthiosemicarbazone (L3). The IC50 values also indicated that the organotin(IV) complexes were more cytotoxic against the triple-negative breast cell line MDA-MB-231 than MCF-7, inducing significant morphological alterations. The interactions of organotin(IV) 1c (Ph2SnL1), 1d (Cy2SnL1), and 1e (((CH3)3SiCH2)2SnL1) were evaluated with ss-DNA by fluorescence; intensity changes of the fluorescence were indicative of the displacement of ethidium bromide (EB), confirming the interaction of the organotin(IV) complexes with ss-DNA; the results showed a DNA binding affinity. The thermodynamic parameters obtained through isothermal titration calorimetry showed that the interaction of 1c (Ph2SnL1), with ss-ADN, was exothermic. Molecular docking studies also demonstrated that the organotin(IV) complexes were intercalated in DNA by conventional hydrogen bonds, carbon-hydrogen bonds, and π-alkyl interactions. These complexes furthermore showed a greater affinity towards DNA than cisplatin.Copyright © 2023 Elizabeth Gómez et al.