Çelik, SefaAlbayrak, Ali TuğrulAKYÜZ, SEVİMÖzel, Ayşen E.Sığırcı, Belgi Diren2022-11-182022-11-182021Sefa Celik, Ali Tugrul Albayrak, Sevim Akyuz, Aysen E. Ozel & Belgi Diren Sigirci (2021) Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster, Journal of Biomolecular Structure and Dynamics, 39:7, 2376-2386.0739-1102https://doi.org/10.1080/07391102.2020.1748112https://hdl.handle.net/11413/7943Density 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. Sarmeninfo:eu-repo/semantics/openAccessAntimicrobial ActivityCaprolactamDFT CalculationsGlycineMolecular DockingArticle Early Access0005267929000012-s2.0-8508356521432216608