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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Zeyrek C. T., ÜNVER H., BOYACIOĞLU B., DEMİR N., Yapar G., DAL H., ...Daha Fazla

CROATICA CHEMICA ACTA, cilt.91, sa.3, ss.341-355, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 91 Sayı: 3
  • Basım Tarihi: 2018
  • Doi Numarası: 10.5562/cca3316
  • Dergi Adı: CROATICA CHEMICA ACTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.341-355
  • Anahtar Kelimeler: molecular docking, DFT, anti-microbial activity, DNA binding, anion sensor, NONLINEAR-OPTICAL PROPERTIES, VANILLIN SCHIFF-BASE, DNA-BINDING, CRYSTAL-STRUCTURE, TAUTOMERISM, COMPLEXES, ANTIBACTERIAL, PHOTOCHROMISM, RECOGNITION, DERIVATIVES
  • Anadolu Üniversitesi Adresli: Hayır

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-.