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jrsmith
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I am currently working on a project analysing inhibitors of a heme enzyme which oxidises an indole molecule. We have data on halogenated and non halogenated indoles (methyl, hydroxy, amino and nitro). I have split them into these two classes because the first group have a negative correlation with electrstatic charge (DFT) in the benezene ring (better inhibitors have less electrons), whilst the latter class have a positive correlation (better inhibitor = more electrons in benzene ring). This seems to suggest that the molecules are acting via two different mechanisms. Can anyone suggest a computational analysis/experiment that could be used rather than just looking at partial charges? Some form of population analysis? I'm afraid I am somewhat out of my depth in this field due a complete lack of experience.