Wei Chao

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Publications (2)4.4 Total impact

  • Article: Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA.
    Junxia Zheng, Gaokeng Xiao, Jialiang Guo, Longyi Rao, Wei Chao, Kun Zhang, Pinghua Sun
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    ABSTRACT: Seventy-five 1,5,6,7-tetrahydro-pyrrolo[3,2-C]pyridinone derivatives displaying potent activities against Cdc7 kinase were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region focusing, progressive scrambling, bootstraping and leave-group-out. The satisfactory CoMFA model predicted a q (2) value of 0.836 and an r (2) value of 0.950, indicating that electrostatic and steric properties play a significant role in potency. The best CoMSIA model, based on a combination of steric, electrostatic and H-bond acceptor effects, predicted a q (2) value of 0.636 and an r (2) value of 0.907. The models were graphically interpreted using contour plots which provided insight into the structural requirements for increasing the activity of a compound. The final 3D-QSAR results could be used for rational design of potent inhibitors against Cdc7 kinase.
    Journal of Molecular Modeling 03/2011; 17(8):2113-30. · 1.80 Impact Factor
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    Article: 3D-QSAR Studies on Thiazolidin-4-one S1P(1) Receptor Agonists by CoMFA and CoMSIA.
    Chuiwen Qian, Junxia Zheng, Gaokeng Xiao, Jialiang Guo, Zhaoqi Yang, Li Huang, Wei Chao, Longyi Rao, Pinghua Sun
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    ABSTRACT: Selective S1P(1) receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P(1) receptor agonistic activity were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region focusing, progressive scrambling, bootstraping and leave-group-out. The satisfactory CoMFA model predicted a q(2) value of 0.751 and an r(2) value of 0.973, indicating that electrostatic and steric properties play a significant role in potency. The best CoMSIA model, based on a combination of steric, electrostatic, hydrophobic and H-bond donor descriptors, predicted a q(2) value of 0.739 and an r(2) value of 0.923. The models were graphically interpreted using contour plots which gave more insight into the structural requirements for increasing the activity of a compound, providing a solid basis for future rational design of more active S1P(1) receptor agonists.
    International Journal of Molecular Sciences 01/2011; 12(10):6502-16. · 2.60 Impact Factor
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