Experimental and Computational Studies of Chlorido(indole-3-acetohydroxamato) Dimethyltin (IV) Complex: Single Crystal Structure, Biological Evaluation and Molecular Docking Study

The chlorido(indole-3-acetohydroxamato) dimethyltin (IV) complex of composition [Me₂SnCl((C₈H₆N)-3-CH₂CONHO)] (I) has been synthesized using Me₂SnCl₂ and potassium indole-3-acetohydroxamate. The synthesized complex has characterized by CHN elemental analyses, IR, ¹H,¹³C NMR spectra and mass spectrometry. The computed and experimental IR, ¹H, ¹³C NMR results have been corelated for understand and find out better results. The energies of HOMO (-0.196864 eV) and LUMO (-0.071443 eV) orbitals, different reactivity descriptors and dipole moment (2.2 Debye) of complex have also been computed. The single crystal X-ray study indicates the complex adopted Orthorhombic crystal system. The thermogravimetric techniques (TGA, DTG, DTA) have been used for thermal studies of complex. The thermal behavior of complex has shown these to be thermally stable up to 100 °C after this temperature complex has shown two-step decomposition. From TGA data the kinetic parameters of complex have been calculated. The molecular docking has been studied against receptors of colon cancer and bacteria. The interactions of the receptors with ligand and complex, their binding energy value and inhibition constant have been computed. The in vitro antimicrobial activity assay against some bacteria and fungi by MIC method has been evaluated. The in vitro cytotoxicity has been screened by MTT method on human muscle rhabdomyosarcoma (RD). The cytotoxicity of ligand and complex have shown IC₅₀ (µM) at 7.33 and 0.80 respectively. The antioxidant activity using DPPH for ligand and complex has been determined by free radical scavenging method and their IC₅₀ (µM) value obtained at 2.86 and 1.04 respectively.