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

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/6-31++G(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.

Communicated by Ramaswamy H. Sarma

Keywords:

• Ionic liquid
• synthesis
• DFT method
• molecular modeling
• molecular docking

Acknowledgements

The DSC measurements were performed at Chemistry Laboratory of Istanbul Kultur University. The authors would like to thank Professor Nihal Sarier and Dr. Refik Arat for support with DSC measurements.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This study was supported by the Research funds of Istanbul University [ONAP-2423, BEK-2017-26731, BEK-2017-26117, BEK-2017-26190].