The ligand, (E)-4-((2-methoxyphenyl)amino)-4-oxobut-2-enoic acid, and its tri-butylstannyl (E)-4-((2-methoxyphenyl)amino)-4-oxobut-2-enoate, trimethylstannyl (E)-4-((2-methoxyphenyl)amino)-4-oxo but-2-enoate and triethylstannyl (E)-4-((2-methoxyphenyl)amino)-4-oxobut-2-enoate complexes wereobtained and characterized by different techniques. The spectroscopic data revealed the presence of the OH inthe FTIR and NMR spectra of the (E)-4-((2-methoxyphenyl)amino)-4-oxobut-2-enoic acid and the absence ofthis peak in the spectra of the complexes confirm their successful formation. The geometry confirmation wasdone using single-crystal X-ray diffraction and found a 5-coordinated distorted trigonal bipyramidal comprising of the O1 of the carboxylate moiety, O3 of the amide moiety occupying the axial position while thethree equatorial positions were occupied by the carbon atoms of the three butyl groups. The result of the DNAinteraction of the representative compounds explored an intercalative binding mode as confirmed by UV-Visible spectroscopy and viscometry. The in silico study performed by SwissADME webserver suggested thatreported compounds obey the rules of drug-likeness.

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 byFT-IR, NMR and UV-visible spectroscopic analysis. FT-IR results for complexes (1) and (2) with Dm 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.

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.