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

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

Keywords:

• Antimicrobial activity
• caprolactam
• DFT calculations
• glycine
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This study was supported by the Research funds of Istanbul University [ÖNAP-2423], [N-3341], [N-3875].