evaluation on the effect of the aminomethylpyrimidine ring of dpp-iv inhibitor 生物信息学系...

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

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

QSARMOE

DockingAutodock

Molecular dynamicsGromacs/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

Future Work

Design compounds on the basis of given four inhibitor structures

Compare the MD/QSAR results and draw a conclusion

Q & A