Synthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol
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Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Croatian Chemical Soc
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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-.
Açıklama
Anahtar Kelimeler
molecular docking, DFT, anti-microbial activity, DNA binding, anion sensor
Kaynak
Croatica Chemica Acta
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
91
Sayı
3
