Ni(II) complexes with in-situ generated N, O-bidentate aroylhydrazone Schiff base ligands: One-pot synthesis, characterization, crystal structure, and in-silico studies

Md Hasan Al Banna, Monir Uzzaman, Md Abu Saleh, Ennio Zangrando*, Md Belayet Hossain Howlader, Md Rezaul Haque Ansary, Ryuta Miyatake, Md Chanmiya Sheikh

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

A series of novel aroylhydrazone-based Ni(II) complexes were synthesized by using analogous Schiff base ligands prepared in-situ by reacting 4-[(4-methylbenzyl)oxy]benzoylhydrazine with different aldehydes in the presence of Ni(II) acetate tetrahydrate. The correspondent [NiL2] complexes, 4-7, were characterized by physicochemical techniques, viz., molar conductance, magnetic susceptibility measurement, IR, NMR, and mass spectroscopic techniques. The single-crystal X-ray structural analyses of complexes 4, 6 and 7 showed a distorted square-planar geometry for Ni atoms with deprotonated ligands in trans-configuration bound via azomethine-N and carbonylate-O atoms. Next, quantum chemical methods were incorporated to investigate their thermochemical, molecular orbital, and electrostatic potential properties. Computer-aided drug design methods were also implemented to assess their medicinal, pharmacological, and toxicological properties. Molecular docking and interaction analyses disclosed their potential binding affinity against human lung Cytochrome P450 2A13 receptor protein. Pharmacokinetic and toxicological studies suggest their relatively safe drug administrative properties.

Original languageEnglish
Article number136698
JournalJournal of Molecular Structure
Volume1295
DOIs
StatePublished - 2024/01/05

Keywords

  • Aroylhydrazone
  • Density functional theory
  • Molecular docking
  • Ni(II) complex
  • Pharmacokinetic and toxicological study
  • X-ray diffraction

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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