Izvorni znanstveni članak

https://doi.org/10.5562/cca3316

Synthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol

Celal Tuğrul Zeyrek ; Ankara Nuclear Research and Training Center, Turkish Atomic Energy Authority, TR-06100 Besevler-Ankara, Turkey
Hüseyin Ünver ; Department of Physics, Faculty of Science, University of Ankara, TR-06100 Besevler- Ankara, Turkey
Bahadir Boyacioglu ; Vocational School of Health Services, Ankara University, TR-06290 Kecioren-Ankara, Turkey
Neslihan Demir ; Department of Biology, Faculty of Arts and Sciences, Çanakkale Onsekiz Mart University, TR-17100 Çanakkale, Turkey
Gönül Yapar ; Department of Chemistry, Faculty of Arts and Sciences, Istanbul Technical University, TR- 34469 Istanbul, Turkey
Hakan Dal ; Department of Chemistry, Faculty of Science, Anadolu University, TR-26470 Yenibağlar, Eskişehir, Turkey
Mustafa Yıldız ; Department of Chemistry, Faculty of Sciences and Arts, Çanakkale Onsekiz Mart University, TR-17100 Çanakkale, Turkey

Sažetak

We report the synthesis and characterization, biological activity, DNA binding, colorimetric anion sensor properties, computational (HF) and molecular docking studies of a novel Schiff base (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol. The molecular structure of the title compound was experimentally determined using spectroscopic data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT). In addition, atomic charges, molecular electrostatic potential (MEP), nonlinear optical (NLO) effects, the potential energy surface (PES) scans about two important torsion angles and thermodynamic properties of the title compound were predicted using DFT. The antimicrobial activity of the compound was investigated for minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compound and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via intercalative binding. The colorimetric response of the Schiff base receptors in DMSO was investigated. The most discernable color change in the Schiff base was caused by CN−, which demonstrated that the ligand can be used to selectively detect CN−.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Ključne riječi

molecular docking; DFT; anti-microbial activity; DNA binding; anion sensor

Hrčak ID:

206021

URI

https://hrcak.srce.hr/206021

Datum izdavanja:

29.12.2018.

Posjeta: 2.242 *