1. Evaluation on The Effect of The Aminomethylpyrimidine Ring of DPP-IV Inhibitor 生物信息学系 2011 级 李翔 5111619036 曹玮 5110809018 2014.10.27

2. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

3. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

4. Background The role of DPP-IV inhibitor played on the fight against diabetes

5. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

6. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

7. Introduction The aim of our work is to evaluate the effect of the aminomethylpyrimidine ring in the DPP-IV inhibitor Through modification, we create several new candidates with similar structure Use CADD to figure out the difference between the new candidates and the drugs offered in the literature

8. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

9. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

10. Materials a complex X-ray structure solved was selected (PDB code 1RWQ)

11. Materials Four DPP-IV inhibitors and their variants

12. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

13. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

14. Methods of modification The methods of modification in the ring is originated from this literature.

15. Methods of screening QSAR MOE Docking Autodock Molecular dynamics Gromacs/Amber

16. What we have done The Structure of DPP-IV has been separated from 1RWQ

17. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

18. Index 1 Background 2 Introduction 3 Material Preparation 4 Research Process 5 Future Work

19. Design compounds on the basis of given four inhibitor structures Compare the MD/QSAR results and draw a conclusion

20. Q & AQ & A