Publication: Synthesis, molecular docking and ADMET study of Ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes
Date
2019
Authors
Akyüz, Sevim
Çelik, Sefa
Albayrak, Ali Tuğrul
Özel, Ayşen
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
A new ionic liquid was synthesized by the reaction of caprolactam with salicylic acid (CL-SA) and characterized by analysis of spectroscopic and DSC data. The optimized geometry and the electrostatic
potential map of CL-SA were calculated with DFT method using the wb97xd/6-31þþG(d,p) level of
theory. Molecular docking study of the CL-SA was carried out to clarify the probable binding modes
between the title compound and DNA and COX-2 and TOPII enzymes. In silico ADMET study was also
performed for predicting pharmacokinetic and toxicity profile of the synthesized ionic liquid which
expressed good oral drug-like behavior and non-toxic nature. It was revealed that the compound has
a potential to become a lead molecule in drug discovery process.
Description
Keywords
İyonik Sıvı, Sentez, DFT Yöntem, Moleküler Modelleme, Moleküler Yerleştirme, Lonic Liquid, Synthesis, DFT Method, Molecular Modeling, Molecular Docking