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PTP1B Inhibitor Design with Drug Like Properties Developed by In silico Methods

Submission Date :
2 / 24 / 2006 , 18 : 07 : 53
Abstract Number :
Presenting Type:
Poster Presentation
Presenting Area :
Authors :
Kavitha Bharatham, Nagakumar Bharatham, Prema Latha .M1, 이근우
경상대학교 생화학과,
1GVK biosciences Pvt. Ltd., Hyderabad, India,
Assigned Code :
33P460포 Assigend Code Guideline
Presenting Time :
금 <발표Ⅱ>
Protein Tyrosine Phosphatase 1B (PTP1B) plays a major role in Insulin receptor, leptin, integrin signaling pathways and also has a major role in proliferation. Thus inhibitors of PTP1B might be new leads that may be targeted towards Type II Diabetes and obesity. In order to develop the inhibitor against PTP1B, we have accomplished a database of all the existing inhibitors and have generated a three dimensional chemical feature based pharmacophore model using CATALYST software which would provide useful knowledge for developing new drugs. Best quantitative pharmacophore hypothesis (Hypo1) representing diverse structural properties and activity range has a good correlation coefficient of 0.946 between actual and estimated activities. Hypo1 was validated by using test set compounds having PTP1B inhibitory data and Catscramble method and was used to screen the NCI2000 database containing 250,000 structures to get new potential lead compounds. These were further analyzed for binding properties by docking them at the active site of PTP1B using GOLD software and the ultimate leads were compared and contrasted with the existing drugs.