I am working with the deltamethrin inducible gene in insects which is responsible for the detoxification of the compound deltamethrin, and therefore the insects become resistant. In my in-silico part, I docked the target protein with the compound (deltamethrin) and also 12 similar compounds, and I found that all the compounds gave a negative rerank value, which shows that they were detoxified by the protein.
Please tell me if there is any pyrethroid compound which has a positive value for rerank and a moldock score of docking with the target protein CYP9A12. Which one will help me to show that the compound is not able to be detoxified by the protein?
Docking only tells you if the compound(s) will have a reasonable chance of finding a binding site in the active site of your protein. Binding with a negative number only means that the compound fits in the active site. Interestingly most compounds if they are small enough to fit into the active site will still give a negative docking score but may also be a good inhibitor of the enzyme.
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