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

Thumbnail
Author
Akyüz, Sevim
Çelik, Sefa
Albayrak, Ali Tuğrul
Özel, Ayşen
Type
Article
Date
2019
Language
en_US
Metadata
Show full item record
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.
Subject
İyonik Sıvı
Sentez
DFT Yöntem
Moleküler Modelleme
Moleküler Yerleştirme
Lonic Liquid
Synthesis
DFT Method
Molecular Modeling
Molecular Docking
URI
https://hdl.handle.net/11413/4869
Collections
  • Makaleler / Articles [293]
  • Pubmed Publications [149]
  • Scopus Publications [724]
  • WoS Publications [1016]

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İstanbul Kültür University

Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS