Synthesis, X-ray diffraction, spectroscopic (FT-IR, UV-Vis, H-1-NMR, C-13-NMR and TGA), DFT and molecular docking studies of (E)-3-(((3-chloro-4-(4-chlorphenoxy) phenyl) imino) methyl) benzene-1,2-diol

Uzun S., DEMİRCİOĞLU Z., Tasdogan M., Ağar E.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.742, no.1, pp.25-39, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 742 Issue: 1
  • Publication Date: 2022
  • Doi Number: 10.1080/15421406.2022.2045793
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.25-39
  • Keywords: Density functional theory (DFT), DNA, ECT method, Hirshfeld surface analysis, molecular docking, X-ray diffraction method, SCHIFF-BASES, CRYSTAL-STRUCTURE, FREE-ENERGY, RETINOBLASTOMA, NLO, NBO
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title compound has been synthesized and characterized by FT-IR, UV-Vis, TGA, H-1-NMR and C-13-NMR spectroscopic techniques. Solid state of title structure has been determined by XRD. The molecular properties of title compound have performed by Density functional theory (DFT) using B3LYP/6-31G(d,p) method. Also, the interactions between the title molecule with DNA bases have been calculated by using the electrophilicity-based charge transfer (ECT) method for investigating the charge transfer. Finally, molecular docking study has also performed to investigate the binding pattern of the title compound with PDB ID: 2QDJ inhibitor targets and showed good insights on the possible interactions.