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Computational Docking Simulations Of Nitroanisole And Nitrophenol With Cyp2e1, Kasa B. Cooper, Martin "Marty" D. Perry Jr., Grover P. Miller

Honors Theses

Studies have shown that CYP2E1, a cytochrome P450 enzyme containing two primary binding sites, plays a substantial role in the oxidative metabolism of many foreign substances, including the detoxification reaction of 4-nitroanisole to 4-nitrophenol. Through the advancements of the computational docking software Tripos Sybyl7.2, it has been possible to investigate the mechanism of oxidation of 4-nitroanisole. Docking modules of Sybyl7.2 software, including Surflext and molecular dynamics, have created the ability to ascertain the likely binding configurations of 4-nitranisole and its constitutional isomers in either the distal or proximal binding sites of CYP2E1. Knowing the relative binding relationships of 4-nitroanisole to …