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Urokinase Inhibitor Design using Ligand and Receptor Based Methods

Submission Date :
2 / 24 / 2006 , 18 : 16 : 04
Abstract Number :
97022412428
Presenting Type:
Poster Presentation
Presenting Area :
의약화학
Authors :
Liu Shui, Kavitha Bharatham, Nagakumar Bharatham, 이근우
경상대학교 생화학과,
Assigned Code :
33P461포 Assigend Code Guideline
Presenting Time :
금 <발표Ⅱ>
It is widely documented that the progression of cancer cell invasion and metastasis is hinged on the ability of tumor cells to produce and recruit proteolytic enzymes. All of the reported inhibitors of urokinase contain an amidine or guanidine group, and compounds designed from templates containing these positively charged moieties can be a liability in the search for oral therapeutic agents. Therefore, there is a need for alternative small-molecule inhibitors of urokinase which have favorable pharmacokinetic properties. In a search for such compounds we have a developed a database of 472 uPA inhibitory compounds and have taken advantage of two methods such as analogue(ligand) based and structure(receptor) based computational methods by pharmacophore hypothesis generation using CATALYST software and molecular docking using GOLD software respectively. The former method helped us to know the key 3D chemical features of the structure that are responsible for determining whether the compound is active or inactive. The later method helps us to know the binding orientation and the type of interactions at the active site.