Synthesis, molecular docking and ADMET study of Ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes

Akyüz, Sevim
Çelik, Sefa
Albayrak, Ali Tuğrul
Özel, Ayşen
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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.
İyonik Sıvı, Sentez, DFT Yöntem, Moleküler Modelleme, Moleküler Yerleştirme, Lonic Liquid, Synthesis, DFT Method, Molecular Modeling, Molecular Docking