Study of the relation between the theoretical descriptors derived from Ab-initio calculations with the carcinogenity of some poly aromatic hydrocarbons

Abstract EN

The various types of descriptors such as ionization energy, molecular hardness, electrophilicity, frontier molecular orbital energies together with electron densities of each atom for the optimized geometries of the molecule of different polyaromatic hydrocarbons (PAHs) were estimated by employing on ab-initio method expressed by Hartree–Fock (HF) model performed at the (3-21G) level of theory.

Carcinogenity of these compounds as carcinogenic agents.

The results showed that two factors can be related to carcinogenity of these compounds ; the first one is the carbon atoms of low electron densities (i.e the position of electrophilic atoms), the second is the hardness of these compounds.

We have also used electron density to highlight the possible strengths of interactions of PAHs with DNA of living cells.

On the bases that the main metabolic pathway for activation of these compounds involves formation of bay-region diol epoxide, then, the benzylic carbocations generated from these electrophilic diol epoxide by opening of the epoxide ring are capable of forming covalent adducts with the nucleophilic site in DNA which represent the main factors of carcinogenity of these compounds since adduct is accepted as a critical step in the mechanism by which (PAHs) can cause a genetic mutation resulting inductions of cancer.