Synthesis, structural characterization, electronic structure calculation, molecular docking study and biological activity of triorganotin(IV) complexes of schiff base (E)-4-amino-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)

Add time:08/12/2019    Source:sciencedirect.com

Two new triorganotin(IV) complexes of Schiff base, Bu3SnL (1) and Ph3SnL (2) (where, L is the monoanion of Schiff base (HL= (E)-4-amino-3-(2-(2-hydroxybenzylidene) hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)) have been synthesized and thoroughly characterized by elemental analysis, IR, NMR (1H, 13C, 119Sn), ESI-MS and UV–Vis studies. The spectroscopic evidences suggest that both complexes adopt distorted trigonal bipyramidal geometry around tin atom with Ophenolic and two organic groups in equatorial plane and the Nazomethine and the third organic group in axial position in which Schiff base ligand acts as monoanionic bidentate coordinating through the Ophenolic and Nazomethine. DFT based quantum chemical calculation have been performed at B3LYP/6-31G(d,p)/Def2-SVP(Sn) level of theory, in order to get optimized geometry and electronic structure of the studied complexes. A comparative analysis of the experimental vibrational frequencies and simulated harmonic frequencies indicates good correlation between them. The assignment and the nature of the electronic transitions observed in the UV–visible spectra were analysed using time-dependent (TD-DFT) calculations. NBO analysis has also been performed to analyse the intra and inter-molecular interactions that leads stabilization in the studied systems. The topological and energetic properties of the electron density distribution for the tin-ligand interaction in studied system have been calculated in terms of atoms-in-molecules (AIM) theory using AIMAll. The synthesized complexes were screened for their in vitro antifungal activity against chosen fungal strains. The studied complexes were exhibited significant antifungal activity against all the chosen strains. In silico, docking experiment has also been carried out on the active site of the cytochrome P450 14-α-demethylase (CYP-51).

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