In the present paper, oxygen donor ligand having carboxylate moiety and two new tri-organotin(IV) carboxylates, (Ph₃Sn)₂L (1) and (n-Bu₃Sn)₂L (2) were prepared successfully and characterized by FT-IR, NMR and UV-visible spectroscopic analysis. FT-IR results for complexes (1) and (2) with ∆ν values 216 and 188 cm^-1 indicated bidentate binding mode of ligand leading to trigonal bipyramidal geometry. NMR spectral results of ligand and complexes were compared and complex formation was confirmed by disappearance of carboxylic acidic proton in the range 13.14-13.10 ppm. DFT studies were performed for comparative spectroscopic studies i.e., FT-IR, UV-Vis and to reveal the structural geometrical parameters of ligand and complexes which showed an outstanding collaboration between the DFT-based results and attained experimental results. The antimicrobial potential of newly synthesized ligand and complexes were evaluated and results exhibited significant potential by these compounds. The antibacterial molecular docking results revealed that complex (Ph₃Sn)₂L (1) has excellent binding capability with the target protein (2EX9) and the complex (n-Bu₃Sn)₂L (2) has the least binding with protein. The antifungal docking results revealed that metal presence enhances the anti-fungal activity of the compounds and the results are in good agreement with experimental results. The DNA binding results revealed that organotin(IV) complexes interact with DNA better than ligand via an intercalative mode of interaction as indicated by hypochromism.

Graphical abstract

We report DFT and Molecular Docking-based computational studies of HL¹, Complex (1), and Complex (2). Consequently, an outstanding collaboration between the DFT-based results and experimental results was attained. These compounds have shown anti-tumor potential as indicated by binding constant values of 1.087 x 10⁵ M^-1, 2.73 x 10⁴ M^-1, and 1.26 x 10² M^-1 for ligand HL¹, complex (1) and (2) respectively, and hypochromic effect indicate intercalative mode of binding interaction.

中文翻译：

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新型有机锡（IV）与氧供体配体配合物的实验和理论研究：DNA结合、分子对接和抗菌活性

本文成功制备并表征了具有羧酸盐部分的氧供体配体和两种新型三有机锡(IV)羧酸盐(Ph ₃ Sn) ₂ L ( 1 )和( n -Bu ₃ Sn) ₂ L ( 2 )通过 FT-IR、NMR 和紫外-可见光谱分析。Δν 值分别为 216 和 188 cm ^{-1的配合物 (} 1 ) 和 ( 2 )的 FT-IR 结果表明配体的双齿结合模式导致三角双锥几何形状。比较配体和络合物的NMR光谱结果，并通过13.14-13.10 ppm范围内的羧酸质子的消失证实络合物的形成。DFT 研究用于比较光谱研究，即FT-IR、UV-Vis，并揭示配体和配合物的结构几何参数，这表明基于 DFT 的结果与获得的实验结果之间具有出色的协作性。对新合成的配体和复合物的抗菌潜力进行了评估，结果显示这些化合物具有显着的潜力。抗菌分子对接结果显示，复合物(Ph ₃ Sn) ₂ L ( 1) 与目标蛋白 (2EX9) 具有优异的结合能力，复合物 ( n -Bu ₃ Sn) ₂ L ( 2 ) 与蛋白的结合最少。抗真菌对接结果表明，金属的存在增强了化合物的抗真菌活性，结果与实验结果吻合良好。DNA 结合结果表明，有机锡 (IV) 复合物通过插入相互作用模式与 DNA 的相互作用比配体更好，如低色度所示。

图形概要

我们报告了基于 DFT 和分子对接的HL ¹、 Complex ( 1 ) 和 Complex ( 2 ) 的计算研究。因此，基于 DFT 的结果和实验结果之间实现了出色的协作。这些化合物显示出抗肿瘤潜力，如配体HL ¹ 、复合物 ( 1 ) 和 ( 的结合常数值为 1.087 x 10 ⁵ M ^-1、2.73 x 10 ⁴ M ^-1和 1.26 x 10 ² M ^-1所示) 2）分别，减色效应表明结合相互作用的插入模式。