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, cilt.39, sa.7, ss.2376-2386, 2021 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 39 Sayı: 7
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1080/07391102.2020.1748112
  • Dergi Adı: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, EMBASE, MEDLINE
  • Sayfa Sayıları: ss.2376-2386
  • Anahtar Kelimeler: 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
  • İstanbul Üniversitesi Adresli: Evet

Özet

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