Synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes from multi‐donor ligand: Spectral, modeling, quantitative structure–activity relationship, docking and antitumor studies

• Published in: Applied organometallic chemistry 2017-11, Vol.31 (11), p.n/a
• Main Authors: Al‐Fahemi, Jabir H., Saad, Fawaz A., El‐Metwaly, Nashwa M., Farghaly, Thoraya A., Elghalban, Marwa G., Saleh, Kamel A., Al‐Hazmi, Gamil A.
• Format: Article
• Language: English
• Subjects: Anticancer properties; antitumor; Chemistry; Coordination compounds; Docking; Doxorubicin; Electron paramagnetic resonance; Infrared analysis; kinetic; Lead; Ligands; Liver; Magnetic moments; Magnetic resonance; Mercury compounds; modeling; Molecular orbitals; Normal distribution; Organic compounds; Parameter estimation; Prostate; Proteins; spectral; Synthesis; Thermogravimetric analysis; XRD
• ISSN: 0268-2605; 1099-0739
• DOI: 10.1002/aoc.3787

New synthesis of Co(II), Cu(II), Hg(II), UO2(II) and Pb(II) binuclear nanometric complexes derived from multi‐donor ligand is reported. Structural and molecular formulae of all isolated complexes were established. Bi‐negative hexa‐dentate mode of ligand was proposed for the two central atoms in all complexes. Infrared, UV–visible, magnetic moments, electron paramagnetic resonance, thermogravimetric analysis and elemental analysis were used to build all structural formulae. X‐ray diffraction and scanning electron microscopy were used to determine the morphological features of the compounds and to compute particle sizes. Theoretical computations were implemented to support the proposed formulae. Kinetic study was executed over suitable stages to clarify the comparative stabilities. The DFT/B3LYP method, using the Gaussian 09 program, was utilized for optimizing the distribution of atoms over all compounds except the UO22+ complex. This exclusion refers to an inability to find a suitable method. Significant parameters were estimated using frontier energies (highest occupied and lowest unoccupied molecular orbitals) and data log file. A quantitative structure–activity relationship study applying HyperChem was executed for the organic compound tautomer forms to give a significant view about their biological character. AutoDock tools 4.2 were used to investigate the biological trend of organic compounds (keto and enol) against three types of proteins. The types were chosen related to in vitro investigation: breast, prostate and liver carcinoma proteins. IC50 values indicated insignificant inhibition activity towards all carcinoma cell lines under investigation, except for the Hg(II) complex which displayed distinct activity against breast carcinoma compared with reference drug (doxorubicin). The bi‐negative hexa‐dentate ligand was proposed with all metal ions. Essential parameters were extracted to predict biological features for most stable stereo structures through molecular modeling and docking studies. A poor impact was recorded for the complexes against all three utilized carcinoma cell lines, except for the Hg(II) complex, which displayed a promising result against breast carcinoma