Quantitative In Silico Analysis of Enzyme Selectivity

The selectivity of seventeen human enzyme reactions (namely, dehydrogenase, racemase, oxidase, amidinotransferase, and kinase) was quantitatively analyzed, and the stereo structures are visualized for further contributions to drug discovery using the in silico method. The downloaded protein structures from RSC PDB were fixed using the sequence data and other species' stereo structures using the MM2 program. The enzyme reaction strength was evaluated from the target's atomic partial charge calculated using the MOPAC PM5 program. The fixed protein structures with the correct coenzyme and cofactor location indicated the correct substrate location and the complex conformation.