Synthesis and evaluation of molecular structure from torsional scans, study of molecular characteristics using spectroscopic and DFT methods of some thiosemicarbazones, and investigation of their anticancer activity

Synthesis of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide (APHT) was attempted. Elemental analysis and NMR spectra were used to ascertain its formation. Torsional potential energy scans for all five rotating bonds made get approximate dihedral angles. UV–Vis measured APHT methylene)-N-methylhydrazinecarbothioamide (APMHT). Their anticancer activity determined experimentally, human carcinoma cell lines pertaining liver, colorectal, lung. For both APMHT, frontier molecular orbital parameters, NLO behaviour, NBO characteristics using DFT/B3LYP/6-311++G(d,p) level theory. TD-DFT compute absorption maxima (λmax) electronic transitions molecules in DMSO-d6 solvent. Frontier orbitals understand origin chemical reactivity the two molecules. Good agreement found between computed structure parameters. This is also true experimental theoretical spectra. The computations demonstrated that good applications, which substantiated by analysis. Existence bifurcated intramolecular hydrogen bond predicted APMHT.