IN SILICO AND DFT ANALYSIS OF A NEW MESO-SUBSTITUTED PORPHYRIN DERIVATIVE

In this study, we synthesized and characterized a novel unsymmetrical meso-aryl substituted porphyrin derivative. Comprehensive structural elucidation was achieved using a suite of spectroscopic techniques, including 1H and 13C Nuclear Magnetic Resonance (NMR), Fourier-Transform Infrared (FT-IR) spectroscopy, and Ultraviolet-Visible (UV-Vis) spectroscopy. To further investigate the compound's potential therapeutic applications, in silico studies were performed, focusing on its interactions with breast cancer-associated target receptors, specifically the epidermal growth factor receptor (EGFR) and insulin-like growth factor receptor (IGFR), through molecular docking simulations. Additionally, bioactivity properties were evaluated via absorption, distribution, metabolism, and excretion (ADME) analysis. Complementary to the experimental work, Density Functional Theory (DFT) calculations at the B3LYP/6-311G+(d,p) level were conducted to optimize the molecular structure and determine key quantum chemical parameters, such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) distributions. These computational insights provide a deeper understanding of the electronic characteristics and reactivity of the synthesized compound, highlighting its potential for further development as a cancer therapeutic agent.