Synthesis of new Cu(II)-benzohydrazide nanometer complexes, spectral, modeling, CT-DNA binding with potential anti-inflammatory and anti-allergic theoretical features

Hanadi A Katouah; Jabir H Al-Fahemi; Marwa G Elghalban; Fawaz A Saad; Ismail A Althagafi; Nashwa M El-Metwaly; Abdalla M Khedr

doi:10.1016/j.msec.2018.11.034

Synthesis of new Cu(II)-benzohydrazide nanometer complexes, spectral, modeling, CT-DNA binding with potential anti-inflammatory and anti-allergic theoretical features

Mater Sci Eng C Mater Biol Appl. 2019 Mar:96:740-756. doi: 10.1016/j.msec.2018.11.034. Epub 2018 Nov 26.

Authors

Hanadi A Katouah¹, Jabir H Al-Fahemi¹, Marwa G Elghalban², Fawaz A Saad¹, Ismail A Althagafi¹, Nashwa M El-Metwaly³, Abdalla M Khedr⁴

Affiliations

¹ Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia.
² Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia; Chemistry Department Faculty of Science, Mansoura University, Mansoura, Egypt.
³ Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia; Chemistry Department Faculty of Science, Mansoura University, Mansoura, Egypt. Electronic address: n_elmetwaly00@yahoo.com.
⁴ Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia; Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.

PMID: 30606587
DOI: 10.1016/j.msec.2018.11.034

Abstract

New nanometer Cu(II)-benzohydrazide complexes were synthesized and characterized. Mono negative tetra-dentate mode is the general feature proposed for all coordinating ligands. Variable structural forms were established, square-planer, tetrahedral and octahedral arrangements around copper centers. XRD and TEM studies displayed a nanometer size for crystalline compounds. TGA analysis of new complexes showed low thermal stability due to the presence of crystal water molecules. Kinetic parameters were calculated using two comparative methods for assertion. ESR study was performed on three chosen complexes to estimate essential spectral parameters and assert on proposed geometries. Gaussian09 software program and applying DFT/B3LYP method was used for optimizing all structures to give the best arrangement for atoms. Essential indexes were extracted from log files as well as other indexes were computed based on frontier energy gaps. Potential theoretical anti-inflammatory, antitumor and anti-allergic studies were executed using Autodock 4.2 tools. Essential energies were calculated over docking complexes corresponding to 5HN1, 5AV1 and 4H1L protein receptors for three pathogens (inflammation, liver cancer and allergy, respectively). H₂L⁵ ligand displays significant activity towards inflammation and allergy diseases. Such potential feature will give a well insight about their biological attitude in future experimentation.

Keywords: Anti-allergic docking and DNA binding; Anti-inflammatory; DFT/B3LYP; Nanometer Cu(II) complexes.

MeSH terms

Anti-Allergic Agents* / chemical synthesis
Anti-Allergic Agents* / chemistry
Anti-Inflammatory Agents* / chemical synthesis
Anti-Inflammatory Agents* / chemistry
Benzoates* / chemical synthesis
Benzoates* / chemistry
Coordination Complexes* / chemical synthesis
Coordination Complexes* / chemistry
Copper / chemistry*
Molecular Docking Simulation*

Substances

Anti-Allergic Agents
Anti-Inflammatory Agents
Benzoates
Coordination Complexes
Copper