METHOD FOR PREDICTING ACTIVATION ENERGY WITH EFFECTIVE ATOMIC DESCRIPTORS

摘要

PURPOSE: A method for predicting activation energy using atomic descriptor is provided to quickly predict activation energy of step 1 metabolism and to easily apply to the activation energy of various chemical reactions. CONSTITUTION: An activation energy of hydrogen separation reaction can be predictable by cytochrome P450 using atomic discriptors such as δhet, max(δheavy), and μC-H. The cytochrome P450 enzyme is CYP2E1, CYP3A4, CYP2B6, CYP2C8, CYP2C9, CYP1A1, CYP1A2, CYP2C19, CYP2D6, CYP1B1, or CYP2A6. A method for predicting activation energy comprises a step of determining metabolic site for hydrogen separation reaction when C is aliphatic carbon in C-H bond; a step of calculating δhet and max(δheavy) when alpha neighbor has a hetero atom; and a step of calculating μC-H when the alpha neighbor does not have a hetero atom. The activation energy is predicted according to the equation, Ea^Habs_(B)= 25.94 + 1.88*[δ_het] + 1.03*[max(δ_heavy)] and Ea^Habs_(A).