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

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

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

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

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

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

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

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

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

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

Materials Four DPP-IV inhibitors and their variants

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

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

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

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

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

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

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

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

Q & AQ & A