Design, Synthesis, in vitro and in silico Study of 5-(Methylthio)-4-(H)-1,2,4-triazole-2-amine and its Derivatives

Abstract

In this work, design and synthesis of 5-(methylthio)-4-(H)-1,2,4-triazole-2-amine and its derivatives were carried out using N-cyano-carbonimidodithioic acid dimethyl ester and methane thiol hydrazine monohydrate to obtain an excellent yield of the desired core molecule. It was observed that free -NH₂ group available at 2nd position, which itself acts as a pharmacophore useful to connect with alkyl/aryl substituted isocyanate and form urea moiety as a bridge between 5-(methylthio)-4-(H)-1,2,4-triazole and alkyl/aryl substituent which exhibited the antimicrobial and docking activities of the synthesized molecules. The QSAR, toxicokinetics, docking studies with selected antimicrobial PDBs are useful in silico study of derivatives. In this study, it is emphasised that the results obtained in vitro and in silico correspond with each other and provide a better understanding of how and where medications exert their effects at the molecular level. This is based on the fact that the results were found using the same drug.