Synthesis,molecular docking and ADMET study of ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes |
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| Authors: | Sefa Celik Ali Tugrul Albayrak Sevim Akyuz Aysen E Ozel |
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| Institution: | 1. Electrical and Electronics Engineering Department, Engineering Faculty, Istanbul University-Cerrahpasa, Istanbul, Turkey;2. scelik@istanbul.edu.tr;4. Chemical Engineering Department, Engineering Faculty, Istanbul University-Cerrahpasa, Istanbul, Turkey;5. Physics Department, Science and Letters Faculty, Istanbul Kultur University, Bakirkoy, Istanbul, Turkey;6. Physics Department, Science Faculty, Istanbul University, Istanbul, Turkey |
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| Abstract: | AbstractA 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 |
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| Keywords: | Ionic liquid synthesis DFT method molecular modeling molecular docking |
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