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Study of the Stereochemical Effect on the Stability of Benzo(a)pyrene(BaP) and its Derivatives Causing Methylated Epigene Using Computational Analysis

September 27, 2022
Arjun Varma

AbstractThe study of epigenetics is an essential area of cancer, neurodegenerative disease, and addiction research. Epigenetic disorder involves various mechanisms such as DNA methylation, histone modification, and RNA regulation, which activate or repress gene expression. The exposure of a cell to Benzo(a)pyrene BaP is significantly associated with methylation levels at CpGs. Polyaromatic hydrocarbons (PAHs) result in altered methylation status and deregulation of the biotin homeostasis pathway, which causes carcinogenesis. Presented research has focused on the stereochemical and thermodynamical aspects of BaP and its derivatives, which are the developmental and reproductive carcinogens that are epigenetic modifiers. BPDE was shown to bind to DNA, which resulted in the methylated DNA formation and alteration of DNA methyltransferase (DNMT). In this paper, open-source molecular editing programs such as Avogadro and Gaussian with an auto-optimization feature that can calculate the theoretical values of a molecule’s physicochemical properties are used to model the compounds. The program enables us to build virtually any biochemical compounds and will find the thermodynamic stability or safety of the nanoparticles can be assessed by optimal Enthalpy(kJ/mol), and the activity of the compounds is determined by the values of Dipole Moment(DM, Debye) and Electrostatic potential maps(EPMs). Density-functional theory (DFT), which is one of the most popular computational methods, is used in computational quantum mechanical modeling to study electronic structure.

Keywords – Methylated DNA, epigene, DNA methyltransferase(DNMT), molecular editing programs,  physicochemical properties


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