DFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol
- Авторлар: Zeyrek C.T.1, Tümer Y.2, Kiraz A.3, Demir N.4, Yapar G.5, Boyacioğlu B.6, Yıldız M.5, Ünver H.7, Elmali A.8
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Мекемелер:
- Ankara Nuclear Research and Training Center
- Department of Chemistry, Faculty of Science
- Near East University, Ataturk Faculty of Education
- Department of Biology, Faculty of Arts and Sciences
- Department of Chemistry, Faculty of Arts and Sciences
- Vocational School of Health Services
- Department of Physics, Faculty of Science
- Department of Physics Engineering, Faculty of Engineering
- Шығарылым: Том 60, № 1 (2019)
- Беттер: 32-44
- Бөлім: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162023
- DOI: https://doi.org/10.1134/S0022476619010050
- ID: 162023
Дәйексөз келтіру
Аннотация
(E)-2-((4-tert-butylbenzylimino)methyl)-4-methoxyphenol is synthesized by the reaction of 4-tert-buthylbenzylamine with 5-methoxysalicylaldehyde. The structure of the Schiff base is investigated by FT-IR, UV-visible, and 1H NMR, 13C NMR, and X-ray data. Moreover, the molecular structure, molecular electrostatic potential surfaces (MEP), frontier molecular orbitals, and nonlinear optical properties (NLO) are also investigated by density functional theory (DFT) calculations. The experimental and calculated results show that the phenol-imine form of the compound is more favoured than the keto-amine form. The most energy favourable docked structures are obtained from the rigid molecular docking of the compound with DNA. The compound binds at the active site of DNA proteins by weak non-covalent interactions. UV-Vis spectroscopy studies of the interactions between the compounds and calf thymus DNA (CT-DNA) show that the compounds interact with CT-DNA via the electrostatic and intercalative binding. The compound inhibits the frameshift and base pair mutations in the absence of S9 mix with a high inhibition rate. Also, the molecular docking is made to identify the interaction between the ligand and DNA.
Негізгі сөздер
Авторлар туралы
C. Zeyrek
Ankara Nuclear Research and Training Center
Email: myildiz@comu.edu.tr
Түркия, Beşevler-Ankara
Y. Tümer
Department of Chemistry, Faculty of Science
Email: myildiz@comu.edu.tr
Түркия, Karabük
A. Kiraz
Near East University, Ataturk Faculty of Education
Email: myildiz@comu.edu.tr
Түркия, Nicosia
N. Demir
Department of Biology, Faculty of Arts and Sciences
Email: myildiz@comu.edu.tr
Түркия, Çanakkale
G. Yapar
Department of Chemistry, Faculty of Arts and Sciences
Email: myildiz@comu.edu.tr
Түркия, Istanbul
B. Boyacioğlu
Vocational School of Health Services
Email: myildiz@comu.edu.tr
Түркия, Keçioren-Ankara
M. Yıldız
Department of Chemistry, Faculty of Arts and Sciences
Хат алмасуға жауапты Автор.
Email: myildiz@comu.edu.tr
Түркия, Çanakkale
H. Ünver
Department of Physics, Faculty of Science
Email: myildiz@comu.edu.tr
Түркия, Beşevler-Ankara
A. Elmali
Department of Physics Engineering, Faculty of Engineering
Email: myildiz@comu.edu.tr
Түркия, Beşevler-Ankara
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