Docking and Molecular Dynamics Simulation of Carbonic Anhydrase II Inhibitors from Phenolic and Flavonoid Group

Carbonic Anhydrase II (CAII) has role in pH regulation, water transport and hydration of CO2. In addition, CAII is also related to many diseases, including glaucoma, tumours, epilepsy, diabetes and osteopetrosis. Various inhibitors for CAII have been developed and commercialized as a drug. Recent development of CAII inhibitors drive the invention of novel inhibitors based on natural product structures and their derivatives. This research aim to screen potential inhibitors from phenolic and flavonoid groups by in silico approach. The screening of natural products compounds was performed by a molecular docking method. The best ligand derived from the molecular docking selection was further refined with a molecular dynamics simulation and the resulted structure was used to evaluate the stability of CAII-ligand complex. By using the upper mentioned procedures, fisetin (Fic) and 6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (Afr3) were strongly suggested to be a potent inhibitor for CAII.