Abstracts Keynote & Plenary

3.Brady P, Stouten PFW. Fast prediction and visualization of protein binding pockets with PASS. J
Comput Aided Mol Des 2000;14:383–401.
PO-030
An Evolution
Model under Minority Game
Quan Fang1, Jiao Wang2, Wei Zheng2 and Sheng
Li2
1.Department of Bioinformatics and Biostatistics, Shanghai
Jiao Tong University, Shanghai, 200240
China
2.Department
of Physics, Shanghai Jiao Tong University, Shanghai, 200240 China
By making use of minority game theory, we proposed an evolution model of two components
genes.
The strategies of agents attending the minority game were considered as quasispecies of two
components genes. In the model, the strategies mutate randomly with time and the results of minority
game selected which strategies will survive during the evolution. The process accords with the
principle of Darwin’s evolution. Minority game here can be considered as competition of finite
population for limited resources. Numerical stimulations reveal the agents tend to aggregate on some
most popular strategies which means the distribution of the quasispecies is not random but centre
around certain master sequences. Meanwhile the popularity landscape of the strategy pool is evolving
and the master sequences drift with time. Another observation is that the distribution of quasispecies is
power law distribution. No threshold of the probability of mutation was found in this model.
PO-031
Molecular Modeling Studies of CYP 450 And Its Implication For Personalized Medicine —
Metabolizing Mechanism of CYP2E1
Jue Li and Dongqing Wei
Department of Bioinformatics
and Biostatistics, School of Life Science and Biotechnology,
Shanghai
Jiao Tong University, DongChuang Road 800, 200240 ShangHai, China
The metabolism of drugs in human beings involves a series of enzymes to participate.
The cytochrome
P450s (CYPs) are considered to have closest relationships with drug metabolism. Among CYPs,
CYP2E1 is responsible for four percent drug metabolism and handles carcinogenic molecules,
such as, narcotic, ethanol, acetaminophen, and nitrosamine. In our investigations, we take the
recently released X-ray structure of CYP2E1 from PDB to initiate the molecular docking
operations and dock 12 substrates to the binding site of CYP2E1 using our in-house software
Shanghai Molecular Modeling (SAMM) with the binding pockets were explicitly defined. After
hydrophilic or hydrophobic surface analysis, six molecules (methoxyflurane, acetaminophen,
aniline, benzene, chlorzoxazone, ethanol, N,N-dimethyl formamide and theophylline) were
selected to perform 4ns molecular dynamics simulations. It was found that Thr 303 plays a central
role in interacting with substrates. And some residues (Leu368, Ile115, Phe298, and Val364) can
stabilize substrates by forming corresponding hydrogen bonds. In addition, Ile115, Phe116,
Asp295, Phe298, Thr 303 and Leu368 were found to have close relationships with the binding
pocket CYP2E1 with substrates. All these findings are useful for conducting mutagenesis studies,
providing insights into personalziation of drug treatments and stimulating novel strategies for
finding desired personalized drugs.
2. [1] Jin-Young Park and Dan Harris, J. Med. Chem. 2003, 46, 1645.
Conventional and microwave synthesis of -(substituted
heir biological
1
N-3-{(2-substituted aryl-5
aryledene)-4-oxo- thiazolidene)-cabamyl}-propy - 6-nitroindazole derivatives and t
significance