Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 38, Issue 5, Pages 1354-1364Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2019.1604263
Keywords
Ionic liquid; synthesis; DFT method; molecular modeling; molecular docking
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Funding
- Istanbul University [ONAP-2423, BEK-2017-26731, BEK-2017-26117, BEK-2017-26190]
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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/6-31++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. [GRAPHICS] .
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