In silico modeling for the risk assessment of toxicity in cells

A cell is a complex biochemical reactor. Various biochemical reactions take place in it to carry out different tasks. One such task is the metabolism of the ubiquitous environmental carcinogenic compounds Polycyclic Aromatic Hydrocarbons (PAHs) in biological cells, which is crucial to model. These PAHs are lipophilic did partition into membranes and diffuse through them to demolish the DNA and thereby cause toxicity or tumors. Therefore there is a dire need of the development of a model for the assessment of these carcinogenic chemical compounds. Earlier, a 3D model was developed in order to investigate the cellular fate after being affected by PAHs, but this model was lacking the presence of Nucleolemma with its enzymatic reactions, which is an important factor to be considered. Thus, a new 3D model was developed which in addition to the other domains, consists of Nucleolemma along with its enzymatic reactions. A homogenization approach was used for the numerical treatment of cytoplasm to scale down the complexity of the model. The numerical results of the extended model were validated against the numerical results of the old model and the experimental results, where the results of extended model clearly show the improvement and convergence to the experimental results not only qualitatively but quantitatively as well.