Novel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities

Abstract

Microbial resistance to drugs currently traded in the market is a serious problem in modern medicine. In this field of research, we synthesized a novel <i>N</i>-acylsulfonamides (<b>NAS</b>) derivatives starting from commercially available compounds; morpholine, isocyanate of chlorosulfonyl and alcohols. The <i>in vitro</i> antimicrobial potential of synthesized compounds was screened against 04 Gram-negative bacteria; <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, <i>Klebsiella pneumoniae</i>, <i>Acinetobacter baumannii</i>, 02 Gram-positive bacteria: <i>Streptococcus sp</i>, <i>Staphylococcus aureus</i> and 07 yeasts and fungi: <i>Candida albicans</i>, <i>Candida spp</i>, <i>Penicillum spp</i>, <i>Aspegillus sp</i>, <i>Aspergillus flavus</i>, <i>Fusarium sp</i>, and <i>Cladosporium spp</i>. The results of inhibition growth were compared with standard antimicrobial drugs with the goal of exploring their potential antimicrobial activity. In addition, the anti-inflammatory activity of the synthesized compounds was determined <i>in-vitro</i> by protein denaturation method. The obtained bioactivity results were further validated by in silico DFT (Density Functional Theory), ADME (Absorption-Distribution-Métabolisation-Excrétion), molecular docking studies and molecular dynamics simulations.Communicated by Ramaswamy H. Sarma.