Title:Synthesis and Evaluation of Antimicrobial Activity of N-Substituted Indole Derivatives
and Molecular Docking Studies
Volume: 26
Issue: 16
Author(s): Ashish Ranjan Dwivedi, Vijay Kumar, Neha, Kailash Jangid, Bharti Devi, Mahesh Kulharia, Rakesh Kumar and Vinod Kumar*
Affiliation:
- Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Bathinda-151401, Punjab, India
- Laboratory of Organic
and Medicinal Chemistry, Department of Chemistry, Central University of Punjab, Bathinda-151401, Punjab, India
Keywords:
Indole synthesis, arylation, antimicrobial activity, molecular docking studies, molecular dynamics studies, physicochemical properties.
Abstract: The increasing burden of microbial infection and emerging resistance against the
available antimicrobial drugs drives the development of new agents. Two different series of
indole-based compounds (VN-1 to VN-18) were synthesized and analyzed for antimicrobial
activity by calculating the diameter of the inhibition zone using the broth dilution method and
well diffusion method against Escherichia coli (E. coli) and environmental microbes. Most of
the compounds displayed good to moderate activity against E. coli, and VN-4 and VN-9 displayed
good inhibitory activity against the tested microbes. Molecular docking and binding
energy calculation studies of all the synthesized compounds have been performed for targeting
FabI, where most of the compounds showed significant interactions with the aromatic nicotinamide
moiety of NAD+. In molecular dynamics studies, VN-9 stays inside the binding cavity for sufficient time to
induce antimicrobial activity. Thus, these indole-based derivatives may lead to the development of new antimicrobial
agents that may act as FabI inhibitors.