Abstracts Keynote & Plenary

1.D. Q. Wei and G. N. Patey, Phys. Rev. Lett., 68 , 2043 (1992).
2.D. Q. Wei and G. N. Patey, Phys. Rev. A, 46, 7783 (1992).
3.D. Q. Wei and G. N. Patey, Phys. Rev. E, 47, 506 (1993).
4.D.Q. Wei, Y.J. Wang, L. Wang, J.H. Hu, Z.-Z. Gong, Y.X. Guo, and Y.S. Zhu, Phys. Rev. E 75,
061702 (2007).
PO-025
QSAR analyses
on avian influenza virus neuraminidase inhibitors using CoMFA and CoMSIA
Chaonan Wang, Lu Liu, Jingfang Wang, Jianjun Zhu and DongqingWei
Department of Bioinformatics and Biostatistics, College of Life Sciences and Biotechnology, Shanghai
Jiaotong University, 800 Dongchuan Road, Minhang District Shanghai, 200240, China
Recently , the H5N1 avian influenza virus (AIV) are spreading widely in Asia, Africa and
Europe, its
acute infection of the upper respiratory tract [1 ]and the high rate of causing fatal in human has
improved graven concerns on a pending global flu pandemic. The only treatment or prophylaxis
currently in humans are Neuraminidase (NA) inhibitors. However, The rapid emergence of strong
resistant mutants made the vaccines against influenza virus ineffective and the deficient supply of
synthetic material have limited the applications seriously[2-4]. To design much more useful virus
inhibitors with new structures against the NA, we used autodock, CoMFA, and CoMSIA to investigate
the quantitative structure–activity relationship for 135 NA inhibitors(NIs) with a great structural
diversity against influenza A virus. Based on the binding conformations obtained from molecular
docking with crystal structure of NA, We successfully built up the CoMFA and CoMSIA models with
a high cross-validated q2 respectively. These models also reveal a detail information about how
electrostatic, steric, hydrophobicity, and individual fragments affect the potency of NA inhibitors. In
addition, the field distributions of CoMFA and CoMSIA are found to be well agreement with the
structural characteristics of the binding sites. Therefore, the final 3D-QSAR models and the
information of the inhibitor–enzyme interaction should be of value for designing novel potent NA
inhibitors.
References
1Pennisi, E. Science
270, 1916–1917(1995).
2Mingyue Zheng, Kunqian Yu, Hong Liu, Xiaomin
Luo et al, J Comput Aided Mol Des, 20, 549–566
(2006)
3Jing-Fang
Wang , Dong-Qing Wei*, Kuo-Chen Chou, “Pharmacogenomics and Personalized Use of
Drugs”, Current Topics in Medicinal Chemistry, 8, 1573-1579(2008).
4Dong-Qing Wei, Qi-Shi Du, Hao Sun, Kuo-Chen Chou, “Insights from Modeling the 3D structure of
H5N1 influenza virus neutaminidase and its binding interactions with ligands”, Biochemical and
Biophysical Research Communications, 344 1048 (2006) .
PO-026
Homology modeling and molecular docking study of Cytochrome 4L4 of Cabbage looper
Tao Zhang, Yao Zhou, DongQing WeiDepartment
of Bioinformatics and Biostatistics, School of Life
Science and Biotechnology, Shanghai Jiao Tong University, DongChuan Road 800 , 200240 Shanghai,
China
Cytochrome
P450 enzymes constitute a superfamily of heme-containing enzyme, which are widely
distributed in nature and play an important role in many aspects such as the metabolism of xenobiotics,
detoxification and synthesis of endogenous compounds. In insect, the P450 enzymes mainly participate
in the metabolism of pesticides and insecticides. Recently, a research identified that in cabbage looper