I did the docking and dynamics. The results are promising. Now I am interested to know the mode of action. How exactly the compound works.

For example I want to write something like this: Isoniazid is a pro-drug and must be activated by bacterial catalase. Specifically, activation is associated with reduction of the mycobacterial ferric KatG catalase-peroxidase by hydrazine and reaction with oxygen to form an oxyferrous enzyme complex.

Is it possible to do such analysis in silico and explain the compound?