IN-SILICO PREDCITION OF ADMET PROPERTIES AND SYNTHESIS OF NOVEL ANTIBACTERIAL SCHIFF BASES DERIVED FROM NOVEL SUBSTITUTED 1, 2, 4-TRIAZOLE-3-THIOLE

Abstract

In the present investigation, an attempt was made to predict pharmacokinetic, toxicity and bioactivity profile of selected substituted 1, 2, 4-triazole-3-thiole by In-silico methods before actual synthesis. In-silico prediction tools were used for prediction of Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties were predicted by using Swiss ADME tool and from the present study, it can be concluded that the useful pharmacokinetics, drug-likeness and medicinal chemistry friendliness of synthesized compounds suggested that these compounds can be a good drug candidate in future and hence selected for study. Thiocarbohydrazide and 3, 5,-dimethoxy benzoic acid were heated above their meting point temperature to get a novel 4-amino-5(3, 5-dimethoxy-phenyl)-4H-1, 2, 4-triazole-3-thiole and a series of Schiff bases were prepared by treating 4-amino-5(3, 5-dimethoxy-phenyl)-4H-1, 2, 4-triazole-3-thiole with corresponding substituted benzaldehydes. The structures of all synthesized compounds were confirmed by elemental analysis, IR, MS and 1H-NMR. All newly synthesized compounds were screened for their antibacterial activity. All compounds exhibited promising activity against human pathogenic bacteria.