Synthesis structural characterization in silico and in vitro biological evaluation of novel indazole fused carbothioamide derivatives as antibacterial agents

Abstract

The objective of the work is to synthesize medicinally important novel indazole fused carbothioamide derivatives for treating bacterial infections.Three compounds have been studied,which comprise indazole,phenyl,thiophenyl,carbothiomide groups. The work reported in the thesis is divided into seven chapters. newlineChapter 1 reports the biological importance of indazole, carbothioamide, nitrophenyl and thiophene moieties in drug design process applications. Synthesis of three indazole fused carbothioamide derivatives are illustrated in this chapter. newline 3-(4-methylphenyl)-N-phenyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbothioamide (BICT) newline 3and#8208;(4and#8208; methoxyphenyl) and#8208; Nand#8208;(4and#8208;nitrophenyl) and#8208; 3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbothioamide (MNPBICT) newline N-phenyl-3-(thiophen-2-yl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-2-carbothioamide (TBICT) newline newlineChapter 2 describes Spectral characterization of the synthesized compounds by experimental and theoretical methods. The functional groups of the synthesized compounds are identified by FT-IR, 1H NMR and 13C NMR experimental spectral characterization methods. The same are validated by quantum chemical computations using Gaussian-03 software with DFT/B3LYP/6-311++G(d,p) model (Gaussian 03W Program 2003). newlineChapter 3 explains the structural characterization of the novel synthesized indazole fused carbothioamide derivatives. The crystal structure of our compounds are solved by the Single crystal X-ray diffraction method. The structural geometry parameters are correlated with the structural data computed by density functional theory (DFT). The experimental crystal data are obtained by using Bruker AXS Kappa Apex II with graphite monochromated MoKand#945; (and#955; = 0.71073 Å) radiation. The geometrical parameters of our compounds are derived using PLATON embedded in WINGX software. The crystal packing analysis of derivatives were executed with the help of MERCURY software.