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Abstract
Fructose is readily absorbed from the diet and rapidly metabolized in the liver by fructokinase, also known as Ketohexokinase (KHK). On the pattern, quantitative structure-activity relationship (QSAR) study has been done on a series of pyrimidinopyrimidines for anti-diabetic inhibitors. Multiple linear regression (MLR), partial least squares (PLS) and principal component regression (PCR) were used to create QSAR models. For this purpose, ab initio geometry optimization performed at B3LYP level with a known basis set (6-31G (d)). Hyperchem, ChemOffice and Gaussian 03W softwares were used for geometry optimization of the molecules and calculation of the quantum chemical descriptors. Finally, Unscrambler program was used for analysis of data. In the present study, the R and R2 values were obtained 0957, 0916 from stepwise-MLR model. According to the obtained results, we found that MLR model is the most favorable method toward the other statistical methods and is suitable for being used in QSAR models.
KEYWORDS: Diabetes disease; Quantitative structure activity relationship; Ketohexokinase (KHK); Pyrimidinopyrimidines; Multiple linear regression.
Islamic Azad University
(Rasht Branch)
Faculty of Basic Sciences
Department of Chemistry
In partial fulfillment of the requirements for M. Sc. Degree
Title:
Qsar study on a series of Pyrimidinopyrimidines for anti diabetic inhibitors
Supervisor:
Dr. Ghasemi
Author:
Sanaz Azali
Winter 2014
1- hyperglycemia
2 Arateus
3 John Rolle
4 Mellitus
5 Pol Langerhans
6 Fredrick Banting
7 Charles Bar
8 Acarbose
9 metformin
10 Pioglitazon
11 Repaglinide
12 De polarization
13 Insulin
14 Rapid-acting
15 Short-acting
16 Intermediate-acting
17 Long-acting
18 Permixed
19 Gangrene
20 Ketohexokinase
21 Computational drug design
22 Cheminformatics
23 Quantitative Structure-Activity Relationship
24 Quantitative Structure-Property Relationship
25 Descriptor
26 Topological descriptor
27 Weiner index
28 Randic indices
29 Kier and Hall indices
30 Connectivity index and information content
31 Multipoles
32 Polarizability
33 Geometrical descriptors
34 Quantum chemical descriptor
35 Refractivity
36 Multipe Linear Regression
37 Partial Least Square
38 Principal Componenet Regression
39 John Holland
40 Genetic Neural Network
41 Darwin
42 Artificial Neural Network
43 Gaussian
44 Dansity Functional Theory
45 Statistical Package for Social Science
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