Abstract

Title : STUDY OF STRUCTURE BASE PHARMACOPHORE MODEL OF DIPEPIDYL PEPIDASE-IV (DPP-IV)
By : SUPANNIKA DAYANANDA UDSANEE SUKPIMONPHAN
Degree : BACHELOR OF PHARMACY
Advisor : SURACHAI JOOMPRABUTRA
Keywords : Dipeptidyl peptidase-IV, Structure base pharmacophore, Molecular docking, Constant for inhibitor binding(Ki), Binding energy
   
Dipeptidyl peptidase-IV (DPP-IV) is new target for developing drugs to treat type II diabetes mellitus. The purpose of this study is to use the structure base pharmacophore in designing of new compounds targeting Dipeptidyl peptidase-IV enzyme. The candidates result from this design will be tested using Molecular docking technique. The molecular structure of Human’s DPP-IV (Pdb code= 3C45) was obtained from Protein Data Bank. Structure base pharmacophore models were generated from these structures. The candidates were then designed and tested in silico. Out of various trials, B22 is a best candidate having the constant for binding inhibitor (Ki) is 50.66 fM which is 1.6x105 times better than those of prototype (827.82 pM). Furthermore binding energy is -18.14 kcal/mole which is 1.46 times lower than the prototype (-12. 39 kcal/mole). From this result B22 is suggested for further intensive studies.
   
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