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  1. Computational Chemistry
  2. Biomolecular Simulations
  3. Computer-Aided Drug Design and Chemoinformatics
  4. Medicinal Chemical and Chemical Biology
  5. Combinatorial Chemistry
  6. Molecular Biology & Biophysical Chemistry

Computational Chemistry (Prof. Jiande Gu)

In the field of Computational Chemistry, the area of interest includes:
  • Nature of chemical bonds
  • Theoretical prediction of molecular potential energy surfaces
  • Structures and properties of classical and non-classical DNA and RNA
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    Biomolecular Simulations (Prof. Jianhua Shen)

  • High-end computing for biomedical molecule complex system. Study function relevant motion of protein and protein complex by using molecular dynamic simulations to reveal how the protein works at atomic level. Analyzing protein ligand interactions by using steer molecular dynamics and free energy simulations.
  • Anti-diabetes lead compound discovery based on the structure of peroxisome proliferator-activated receptor.
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    Computer-Aided Drug Design and Chemoinformatics (Associate Prof. Xiao Min Luo)

    1. Drug design

    (1). Inhibitors of Receptor Tyrosine Kinase
    Protein tyrosine kinase (PTK) plays a very important role in the signal tranduction path of cell, and it can regulate cell growth, prolife and differentiation etc. process. Receptor tyrosine kinase (RTK) are a class of PTK, they are transmembrane glycoprotein from their structure. RTK are constructed by ligand binding domain in the extramembrane, transmembrane domain and tyrosine kinase domain. Binding with ligand, RTK can dimerization and autophosphorylation, then tyrosine kinase activation was actived. RTK active its downstream pathway by catalyzing the phosphorylation of signal protein. RTK are important to normal physicological process and chemobiological process of cell, however, misfunction of RTK may result in many disease include cancer. We can cure cancer with inhibitors of RTK.

    (2). Inhibitors of HIV-1 Reverse Transcriptase

    (3). Inhibitors of HIV-1 Integrase

    2. Target Database Building

    3. Virtual Combinatorial Library Design

    The Combinchem we are currently developed is a program aimed to assist focus combinatorial library design.


    Medicinal Chemical and Chemical Biology (Associate Prof. Hong Liu)

  • Through theoretical calculation, computer-aided drug design, organic synthesis and pharmacological screening three potent potassium ion channel blockers were found, showing powerful activity in antiarrhythmia, whose activities are better than the launched drug Dofitilide.
  • Study on novel Cyclooxygenase-2 inhibitor design by means of structure-based drug design (SBDD) and quantitative structure-activity relationship (QSAR) approaches, such as docking and 3D-QSAR.
  • Computer-Aided Drug Design, Synthesis and Anti-arrhythmic Activity of p-Methylsulfonamido Phenylethylamine Derivatives and study on quantitative structure-activity relationship (QSAR) approaches, (CoMFA, CoMSIA).
  • Study on novel Estrogen inhibitor design by means of structure-based drug design (SBDD) and quantitative structure- activity relationship (QSAR) approaches, such as docking and 3D-QSAR.

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    Combinatorial Chemistry (Prof. Jingkang Shen)



    Molecular Biology & Biophysical Chemistry (Prof. Xu Shen)

    • Cloning, Expression and Purification of Drug-target Proteins
    • Drug Lead Compound Screening at Molecular Level
    • Efficient Component Investigation from Natural Product by Biochemical Technology
    • Studies on Protein-ligand Interactions Based on the Following Technologies:
      (1) Surface Plasmon Resonance Biosensor
      (2) UV and Fluorescence Spectral Methods
      (3) X-ray Crystallographic Method


    Drug Discovery and Design Center(DDDC),
    Shanghai Institute of Materia Medica(SIMM), Chinese Academy of Sciences(CAS)