Computational evaluation of the interactions of polycyclic aromatic hydrocarbons with a human receptor via DFT and...

Polycyclic Aromatic Hydrocarbons (PAHs) are produced whenever there is burning from energy sources, such as coal, oil, gas, wood, garbage, and tobacco. When these chemicals are produced, they tend to bind to or form small particles in the air, water, and soil. While some Polycyclic Aromatic Hydrocarbons are naturally occurring, others are produced by industrial activities, causing potential toxicity to humans, and are reported to interfere with the function of cellular membranes and related enzymes. It has been reported that several carcinogenicity and mutagenicity effects can be traced to the accumulation of PAHs. This work evaluates the properties of selected Polycyclic Aromatic Hydrocarbons to understand their chemical characteristics and assess their carcinogenic potential using density functional theory and molecular docking studies. The selected PAHs include phenanthrene (PHE), pyrene (PYR), benzo[a]pyrene (BAP), fluoranthene (FLT), acenaphthylene (ACY), naphthalene (NAP), fluorene (FLU), chrysene (CHR), benzo-g-perylene (BGP), and benzo-k-fluoranthene (BKF), which were analysed through various methods. Quantum chemical studies showed moderate reactivity of the PAHs, with energy gaps between 3.346 eV and 4.926 eV. Molecular docking revealed moderate to very strong binding energy to the receptor Cytochrome P450 1A1, with predicted binding scores from - 8.3 kcal/ mol to -15.6 kcal/mol. The study suggests that selected PAHs (ACY, BAP, NAP) pose significant health risks, displaying possible interactive toxicity, hepatotoxicity, immunotoxicity, and carcinogenic potential. The findings from this study will serve as a baseline for further investigation and experimental validation of the combined toxicity of selected PAHs in the system, thereby underscoring the need for sustainable environmental remediation strategies.