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Mater Sci Eng C Mater Biol Appl. 2018 Feb 1;83:78-89. doi: 10.1016/j.msec.2017.11.004. Epub 2017 Nov 21.

Synthesis, spectroscopic, thermal and molecular modeling studies of Zn2+, Cd2+ and UO22+ complexes of Schiff bases containing triazole moiety. Antimicrobial, anticancer, antioxidant and DNA binding studies.

Author information

1
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt. Electronic address: mabuelazm@science.tanta.edu.eg.
2
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt; Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia.
3
Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.
4
Biochemistry Division, Department of Chemistry, Faculty of Science, Tanta University, Tanta 31527, Egypt.

Abstract

A novel series of Zn2+, Cd2+ and UO22+ complexes of ligands namely 1-[(5-mercapto-1H-1,2,4-triazole-3-ylimino) methyl]naphthalene-2-ol (HL1) and [(1H-1,2,4-triazole-3-ylimino) methyl] naphthalene-2-ol (HL2) have been prepared and characterized by different analytical and spectral techniques. The stoichiometry, stereochemistry, conductivity measurements and mode of bonding of the complexes have been elucidated. Accurate comparison of the IR spectra of the ligands with their metal chelates proved the involvement of nitrogen atoms of the azomethine group and/or triazole ring in chelation in addition to the deprotonated hydroxyl oxygen. The UV-Vis and molar conductance data supported the octahedral geometry for the metal complexes. TGA technique has been used to study the thermal decomposition way of the metal complexes and the thermo kinetic parameters were estimated. Valuable information is obtained from calculations of molecular parameters using the molecular modeling techniques. The interaction between the metal complexes and CT-DNA has been studied from which the binding constants (kb) were calculated. The Schiff bases and their metal chelates have shown potent antimicrobial, antioxidant and antitumor activities. The antitumor activities of the compounds have been tested in vitro against HEPG2 cell line and in silico by the molecular docking analysis with the VEGFR-2 receptor responsible for angiogenesis.

KEYWORDS:

Antimicrobial; Antioxidant; Antitumor; DNA binding; Docking; Molecular modeling; Schiff base complexes; Triazole

PMID:
29208290
DOI:
10.1016/j.msec.2017.11.004
[Indexed for MEDLINE]

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