Oxovanadium(iv/v) lawsone-based complexes: synthesis, characterization, DFT studies, and multifunctional biological...

Area of Science:

• Coordination Chemistry
• Medicinal Chemistry
• Materials Science

Background:

• Vanadium complexes are explored for anticancer properties.
• Lawsone is a natural compound with potential biological activities.
• Developing novel vanadium-based anticancer agents is a significant research area.

Purpose of the Study:

• Synthesize and characterize novel oxovanadium(iv/v) complexes with lawsone.
• Investigate the interaction of these complexes with biomacromolecules (ctDNA, tRNA, BSA).
• Evaluate the in vitro cytotoxic, antioxidant, antibacterial, and alpha-amylase inhibitory activities of the synthesized complexes.

Main Methods:

• Synthesis of three oxovanadium-lawsone complexes: [VO(Lw)2(H2O)]·H2O (1), [VO(Lw)2Cl]·H2O (2), and [VO2(Lw)(bpy)] (3).
• Characterization using CHN analysis, FTIR, 1H NMR, UV-Vis, ESI-MS, magnetic susceptibility, molar conductivity, TGA, and DFT calculations.
• In vitro assays for cytotoxicity (HeLa, HepG-2, MCF7, WI-38), antioxidant activity (SOD-like), antibacterial activity, and alpha-amylase inhibition.
• Biomacromolecule interaction studies with ctDNA, tRNA, and BSA using spectroscopic and binding affinity methods.
• Molecular docking studies to support experimental findings.

Main Results:

• Complexes were successfully synthesized and characterized, with spectroscopic data confirming lawsone as a monoanionic bidentate ligand.
• Moderate binding affinity towards ctDNA and tRNA was observed, with a preference for tRNA and binding modes suggesting partial intercalation/surface interactions.
• Complex (2) demonstrated superior in vitro cytotoxic activity and selectivity against HeLa cells compared to Cisplatin, with lower toxicity to normal lung cells.
• Significant SOD-like antioxidant activity was found, correlating with the complexes' redox properties.
• Preliminary antibacterial and alpha-amylase inhibitory activities were also noted.
• DFT and molecular docking studies corroborated the experimental data, indicating favorable electronic properties and stable biomolecular interactions.

Conclusions:

• Oxovanadium-lawsone complexes exhibit promising anticancer and antioxidant activities.
• Complex (2) shows potential as a selective anticancer agent with a favorable toxicity profile.
• The observed biological activities are supported by the complexes' electronic properties and interactions with biomacromolecules.
• These complexes warrant further investigation for their therapeutic potential.