Molecular docking study of potent κB kinase β inhibitor

초록

IκB Kinase-β (IKK-β) was known as a novel therapeutic target for obesity and diabetes. Recently, X-ray crystal structure of IKK-β was reported [1] and compounds containing salicylic acid moieties revealed IKK-β inhibition.[2] In this work, the binding modes were investigated by using AUTODOCK4.2 version. The docking structures for some salicylic acid (SA) derivatives on IKK-β were compared with the x-ray structure (PDB ID: 3RZF). Additionally, virtual screening study was performed using the NCI Diversity Set II[3] and high ranking poses were compared to those from SA derivatives. For docking calculation, polar hydrogen atoms were added and water molecules were removed. Kollman United Atom Charges and atomic solvation parameters were adopted.