TY - JOUR
T1 - Ni(II) complexes with in-situ generated N, O-bidentate aroylhydrazone Schiff base ligands
T2 - One-pot synthesis, characterization, crystal structure, and in-silico studies
AU - Banna, Md Hasan Al
AU - Uzzaman, Monir
AU - Saleh, Md Abu
AU - Zangrando, Ennio
AU - Howlader, Md Belayet Hossain
AU - Ansary, Md Rezaul Haque
AU - Miyatake, Ryuta
AU - Sheikh, Md Chanmiya
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2024/1/5
Y1 - 2024/1/5
N2 - 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.
AB - 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.
KW - Aroylhydrazone
KW - Density functional theory
KW - Molecular docking
KW - Ni(II) complex
KW - Pharmacokinetic and toxicological study
KW - X-ray diffraction
UR - http://www.scopus.com/inward/record.url?scp=85173246192&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2023.136698
DO - 10.1016/j.molstruc.2023.136698
M3 - 学術論文
AN - SCOPUS:85173246192
SN - 0022-2860
VL - 1295
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 136698
ER -