Transition Metal Complex Based On Phenoliccarboxylic Ligand: Spectroscopic Inspection, DFT/TDDFT Computations,...

Area of Science:

• Inorganic Chemistry
• Materials Science
• Medicinal Chemistry

Background:

• Conventional chemotherapy drugs often lack selectivity, leading to damage in healthy tissues.
• Developing novel anticancer agents with reduced toxicity and improved efficacy is crucial for treating liver cancer.
• Manganese complexes offer potential as therapeutic agents due to their diverse biological activities.

Purpose of the Study:

• To synthesize and characterize a novel manganese-(II) complex (Mn-(II)-CHB) and its ligand (CHB).
• To evaluate the anticancer potential of Mn-(II)-CHB against human liver cancer (HepG-2) cells.
• To investigate the structural, thermal, magnetic, optical, and electronic properties of the synthesized compounds.

Main Methods:

• Synthesis of Mn-(II)-CHB complex and CHB ligand using conventional methods.
• Characterization using PXRD, TEM, TGA, DSC, UV-vis, FT-IR, MS, NMR, and elemental analysis.
• Cytotoxicity assays (IC50 determination) against HepG-2 cells and molecular docking simulations against PPAR [PDB ID: 1i7i].

Main Results:

• The Mn-(II)-CHB complex was successfully synthesized and characterized, exhibiting an octahedral geometry and amorphous nature.
• TEM analysis revealed a significant reduction in particle size (28 nm for Mn-(II)-CHB vs. 118 nm for CHB), indicating nanocompound formation.
• The Mn-(II)-CHB complex demonstrated potent cytotoxicity against HepG-2 cells (IC50 = 66.78 ± 4.76 μM) with enhanced binding affinity (-7.9 kcalmol-1) to PPAR compared to the ligand (-7.4 kcalmol-1).

Conclusions:

• The synthesized Mn-(II)-CHB complex possesses promising anticancer properties against human liver cancer.
• The reduction in particle size and altered electronic properties contribute to the enhanced biological activity.
• Mn-(II)-CHB represents a potential candidate for developing novel, less toxic chemotherapeutic agents for liver cancer treatment.