Studies On New Informatics Methods Of Chemometrics And Bioinformatics In Informatics Analysis

Today's information age is characterized by the fast development and wide penetration of information science. As the new interdisciplinary subjects in the areas of chemistry, biology, informatics, computer science, mathematics and physics, all of the methodologies of chemometrics and bioinformatics have shown great vitality in the analytical area of tremendous data in the Post-genomic Era. Their studying contents are nearly related to all of the informatics analysis areas such as control, measure, capture, analysis, management and application. Although they have tremendously contributed to scientific studies, the continuous development of information science still make the researchers continuously apply them and develop new research methods and tools to deal with and extract their valuable information.This dissertation mainly aims at the complex information in the chemical and biological areas, based on some methods like the Wavelet Transform (WT), the Support Vector Machine (SVM) and the Fourier Transform (FT) to study the following contents: 1. The interaction between antibiotics and DNAs; 2. The application of frequency analytical method which is based on WT in analyzing the chemical oscillating systems and gene sequence; 3. Wangzaozin A's inducing cancer apoptosis and its protein targets; 4. The application of chemometrics in dealing with electrochemical signals. The detailed contents are as follows:1. The interaction between antibiotics and DNAsBased on the Support Vector Machine, the Best Prediction Set SVM is constructed to study the interaction between antibiotics and DNAs. By using the thirty experimental data and twenty-four molecular structural quantitative parameters, this method predicts the interaction between antibiotics and DNAs and analyzes the main parameters which affect their interactive modes. The results show that five parameters among these twenty-four are main parameters which decide the interaction between antibiotics and DNAs, and the model constructed by them can accurately predict their interactive modes. These studies can provide valuable information for the drug design and the screen of antibiotics based on its structural parameters.2. The application of frequency analytical method which is based on WT in analyzing the chemical oscillating systems and gene sequenceAccording to their own frequency characteristics analyzed by Wavelet frequency analytical method, the three kinds of oscillatory systems are divided and the best frequency analytical conditions of this method are studied. The results show that they can be divided into three kinds: the B-Z oscillatory system (three frequency components), the Cu(II) catalyzed system (two frequency components) and the P-O oscillatory system (one frequency component). The two multifrequency systems are more sensitive than simple frequency system when they are applied to analyzing some species, such as incuring more sensitive changes of damping period, oscillatory amplitude and period. These studies are useful for their analyses. At the same time, by coding the original gene sequence as digital signal, the frequency characteristic of a gene signal is studied by Wavelet frequency analytical method. The results show that this method can be served as a specific genetic identification method and be efficiently applied to the frequency analysis of gene sequence.3. Wangzaozin A's inducing cancer apoptosis and its protein targetsThe protein targets of Wangzaozin A which is the most representative cytotoxic C-20-non-oxide compound of Isodon plants belonging to the Labiatae are investigated by the bioinformatical Dock and Molecular Dynamics methods, and its inducing cancer apoptosis, anti-proliferative and lethal effects of the human gastric cancer cells are assessed by using the Typan Blue Exclusion method, the Hoechst33258 stain in SGC-7901 and the Flow Cytometric measurement.4. The application of chemometrics in dealing with electrochemical signalsThe electron transfer theory of Scanning Electrochemical Microscopy (SECM) can be used to canculate the rate constant of electron transfer at the Liquid/Liquid interface by simulating the normilized distance L and the normalized tip current ITk. When the normilized distance L, the rate constant kf, the tip radius a and the diffusion coefficient D satisfy: 0 .1≤L≤1.5 and ? 2≤lgk≤3 (k=kfa/D), the normalized tip current ITk simulated by the kinetics theory can represent this kinetics with high accuracy with error less than 2%. However, when L changes into some larger interval, the simulated results can not accurately represent this kinetics. Here, the study focuses on studying this kinetics in all L interval.