Synthesis, spectroscopic analyses, DFT calculations and molecular docking studies of Pd(II) complex of hydrazone ligand derived from ethyl carbazate

Isler E., Zulfikaroglu A., VURAL H., DEGE N.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.736, no.1, pp.72-92, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 736 Issue: 1
  • Publication Date: 2022
  • Doi Number: 10.1080/15421406.2021.1975375
  • 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.72-92
  • Keywords: carbazate, DNA docking, hydrazone, Pd(II) complex, X-ray diffraction, DENSITY-FUNCTIONAL THERMOCHEMISTRY, DNA-BINDING PROPERTIES, IN-VITRO CYTOTOXICITY, PALLADIUM(II) COMPLEXES, STRUCTURAL-CHARACTERIZATION, COPPER(II) COMPLEXES, CRYSTAL-STRUCTURES, DIOXIDOVANADIUM(V) COMPLEXES, ANTIBACTERIAL ACTIVITY, ANTIMICROBIAL ACTIVITY
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new Pd(II) metal complex of the ethyl-3-(3-ethoxy-2-hydroxybenzylidene)-carbazate (ehbcH(2)) ligand was obtained. The ligand and its complex were characterized using the several spectroscopic techniques. The molecular structure of the complex was established using single-crystal X-ray diffraction. Computational examination of the ligand and its complex was performed using density functional theory (DFT) to obtain an optimized geometry. The HOMO/LUMO energy levels, and the global and local reactivity descriptors were calculated to obtain an insight into the structure and reactivity behavior. The molecular docking studies were used to investigate the interaction of all compounds with the B-DNA dodecamer.