Traditional famous prescription Liuwei Dihuang prescription (LWDH) has a good effect in treating type 2 diabetes. α-Glucosidase (α-GC) is the key target of development of type 2 diabetes. In this paper

we analyzed active α-GC inhibitors from LWDH by using virtual screening technique. Method:We obtained structures of 21 known main chemical components and metabolites in LWDH from literatures to compose the molecular ligand library. Ligands were combined with α-GC at terminal N and terminal C by using molecular docking. After docking

the lowest binding energy (LBE) of the complexes was calculated to predict potential active α-GC inhibitors

with LBEs of α-GC inhibitor acarbose (ACR) as the threshold (-38.38

-36.38 J·mol-1 at terminals N and C

respectively). Result:Two components in LWDH

which belong to tetracyclic triterpenoids of Alismatis Rhizoma

had lower LBEs with α-GC than ACR at terminals N and C

respectively

with hydrogen bonds and Van der Waals force as the main acting forces. Conclusion:Virtual screening based on molecular docking could help us to predict active α-GC inhibitors in LWDH

and provide scientific evidence for further studies on the mechanism of LWDH in the treatment of type 2 diabetes.