V. S. Kumar, Y. Mary, Y. Mary
Feb 1, 2021
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Chemical Data Collections
Abstract
Abstract 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(4-chlorobenzyl)-1H-1,2,4-triazole-5(4H) -thione (HTH) and 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (HAC) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. QTAIM study has also been performed to investigate the nature and strength of hydrogen bonding interactions. Halogen substitution on the phenyl ring at different position's are studied. Accordingly global and local chemical reactivity descriptors were investigated. Docking predicts inhibitory activity against tuberculosis and prediction of new anti-TB drug possibility.