Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster. Issue 7 (9th April 2021)

• Record Type: Journal Article
• Authors: Celik, Sefa; Albayrak, Ali Tugrul; Akyuz, Sevim; Ozel, Aysen E.; Sigirci, Belgi Diren
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 39:Issue 7(2021)
• Page Start: 2376
• Page End: 2386
• Publication Date: 2021-04-09
• Subjects: Antimicrobial activity -- caprolactam -- DFT calculations -- glycine -- molecular docking; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2020.1748112
• Languages: English
• ISSNs: 0739-1102

Abstract

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