Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster


ÇELİK S., Albayrak A. T., Akyuz S., ÖZEL A., Sigirci B. D.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol.39, no.7, pp.2376-2386, 2021 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 7
  • Publication Date: 2021
  • Doi Number: 10.1080/07391102.2020.1748112
  • Journal Name: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, EMBASE, MEDLINE
  • Page Numbers: pp.2376-2386
  • Keywords: Antimicrobial activity, caprolactam, DFT calculations, glycine, molecular docking, BLOOD-BRAIN-BARRIER, IONIC LIQUID, AB-INITIO, ANTIBACTERIAL ACTIVITY, EPSILON-CAPROLACTAM, ANTICANCER ACTIVITY, SURFACE-AREA, FORCE-FIELDS, DNA, DISSOLUTION
  • Istanbul University Affiliated: Yes

Abstract

Density functional theory calculations were performed with DFT method using both b3lyp/6-311++G(d,p) and wb97xd/6-311++G(d,p) levels of theory to predict the molecular geometry, to evaluate the molecular electrostatic potential and frontier molecular orbitals of synthesized a new compound: caprolactam-glysine cluster (CL-Gly). Molecular docking study of the CL-Gly was carried out to clarify the interaction and the probable binding modes, between the title compound and DNA. The antibacterial activities of CL-Gly cluster against Gram-positive and Gram-negative bacteria was determined. In silico ADMET study was also performed for predicting pharmacokinetic and toxicity profile of the synthesized cluster which expressed good drug-like behavior and non-toxic nature. It was revealed that the compound has importance in drug discovery process. Communicated by Ramaswamy H. Sarma