Facile One-Pot Synthesis of Nicotinamide Analogs: Biological and Computational Evaluation

Abstract

An acid-mediated one-pot synthesis of nicotinamide clubbed aliphatic carbo(x/thio)amides has been developed in conventional refluxing conditions as well as under microwave irradiations using dilute HCl as a catalyst. The microwave-assisted synthesis of nicotinamide analogs notably reduces the reaction times and provides considerably enhanced yields. The electronic structures of the synthesized hybrids have been modeled using the DFT framework to ascertain various global reactivity indices. The promising antimicrobial and antioxidant efficacy of the title compounds has been explored through in vitro biological screening. The molecular docking studies of the title compounds against enoyl reductase from E. coli (PDB: 1C14) revealed a favourable binding propensity. The pharmacokinetics efficacy of the synthesized compounds was screened by ADMET predictions to ascertain their medicinal applications.