Vanadyl complex with β-octachloro-meso-tetraphenylporphyrin: spectroscopic, X-ray molecular structure...

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Medicinal Chemistry

Background:

• Vanadium metalloporphyrins are being explored for various applications.
• Peripheral substitution can tune the electronic and biological properties of metalloporphyrins.

Purpose of the Study:

• To synthesize and characterize a novel octachloro-vanadium(IV) complex, [V(Cl8TPP)O].
• To investigate the structural, electronic, and biological properties of this complex.
• To assess its potential as an anticancer agent.

Main Methods:

• Synthesis via ambient chlorination of [V(TPP)O] with thionyl chloride.
• Structural and spectroscopic characterization (elemental analysis, vibrational/electronic spectroscopy, X-ray crystallography).
• Density Functional Theory (DFT) computations, Molecular Electrostatic Potential (MEP), and Natural Collision Index (NCI) analyses.
• In silico molecular docking with the aromatase enzyme (PDB: 3EQM).

Main Results:

• The crystal structure confirmed a square-pyramidal geometry with significant core saddling due to peripheral chlorines.
• DFT calculations revealed a narrow energy gap (approx. 2.45 eV), indicating charge transfer potential.
• MEP and NCI analyses identified reactive sites and intermolecular interactions.
• Molecular docking yielded a binding score of -7.47 kcal mol-1 with aromatase.

Conclusions:

• The synthesis and characterization of [V(Cl8TPP)O] were successful.
• Peripheral halogenation significantly alters the electronic and biological characteristics of vanadium metalloporphyrins.
• The complex shows promise as a potential anticancer agent due to its interaction with aromatase.