3D-QSAR Study on Acute Toxicity of Halogenated Phenol to Green Fluorescent Protein Using CoMFA and CoMSIA

2013 ◽  
Vol 295-298 ◽  
pp. 95-99
Author(s):  
Hong Xia Liu ◽  
Guo Hua Zhao
Keyword(s):  
Acute Toxicity ◽  
Fluorescent Protein ◽  
3D Qsar ◽  
Field Analysis ◽  
Comparative Molecular Field Analysis ◽  
Qsar Study ◽  
Qsar Studies ◽  
Halogenated Phenols ◽  
Similarity Indices ◽  
Green Fluorescent

3D-QSAR studies of halogenated phenols screening for acute toxicity were performed by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Groups’ data has been modeled to obtain an average estimate and a predictive value for ranking and screening purposes. CoMFA and CoMSIA models have given cross-validation regression coefficient (q2) values of more than 0.80 and correlation coefficient (R2) value of more than 0. 96, which validated for their prediction, could be applied to predict unavailable data.

scholarly journals Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors

2008 ◽  
Vol 2008 ◽  
pp. 1-9 ◽  
Author(s):  
M. Muddassar ◽  
F. A. Pasha ◽  
H. W. Chung ◽  
K. H. Yoo ◽  
C. H. Oh ◽  
...  
Keyword(s):  
Structural Information ◽  
Three Dimensional ◽  
3D Qsar ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Comparative Molecular Field Analysis ◽  
Qsar Studies ◽  
Similarity Indices ◽  
Qsar Models ◽  
Derivatives Of

Research by other investigators has established that insulin-like growth factor‐1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[1,5-] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structure activity relationship (3D-QSAR) studies for this series of compounds. We validated the 3D-QSAR models by the comparison of two major alignment schemes, namely, ligand-based (LB) and receptor-guided (RG) alignment schemes. The latter scheme yielded better 3D-QSAR models for both comparative molecular field analysis (CoMFA) (, ) and comparative molecular similarity indices analysis (CoMSIA) (, ). We submit that this might arise from the more accurate inhibitor alignment that results from using the structural information of the active site. We conclude that the receptor-guided 3D-QSAR may be helpful to design more potent IGF-1R inhibitors, as well as to understand their binding affinity with the receptor.

3D-QSAR Study on Toxicities of Substituted Phenols against Vibrio Qinghaiensis(Q67)

2012 ◽  
Vol 610-613 ◽  
pp. 607-611
Author(s):  
Ping Sun ◽  
Hui Liu ◽  
Guo Hua Zhao ◽  
Jun Tan ◽  
Fu Yang Wang
Keyword(s):  
Similarity Index ◽  
3D Qsar ◽  
Field Analysis ◽  
Comparative Molecular Field Analysis ◽  
Substituted Phenols ◽  
Qsar Study ◽  
Prediction Ability ◽  
Comfa Model ◽  
Index Analysis ◽  
Qsar Models

To investigate the relationships between structures and toxicities of 16 substituted phenols against vibrio qinghaiensis (Q67), 3D-QSAR models were proposed by using comparative molecular field analysis (CoMFA) and molecular similarity index analysis (CoMSIA). The results suggest that the steric field of substituted group is the dominating factor for the toxicity. Two obtained models show fine stabilities and predictive abilities. Comaprably, the prediction ability of CoMFA model is slightly more advantageous than that of CoMSIA, which both can be used to predict the toxicity of these kinds of compounds, even to provide further theoretical guide about biological toxic mechanism of substituted phenols.

3D QSAR Studies on Cytotoxicity of Ent-Kauranoids against K562 Cells by CoMFA

2012 ◽  
Vol 554-556 ◽  
pp. 1853-1856 ◽  
Author(s):  
Ping Yi ◽  
Jin Yang ◽  
Du Shu Huang
Keyword(s):  
Theoretical Basis ◽  
K562 Cells ◽  
3D Qsar ◽  
Field Analysis ◽  
Comparative Molecular Field Analysis ◽  
Design Work ◽  
Qsar Studies ◽  
Natural Drugs ◽  
The Relationship

AIM: To establish the CoMFA models of the ent-kauranoids and give the theoretical basis to guide the design of the new drug. METHODS and RESULTS: The advanced 3D-QSAR method CoMFA ( comparative molecular field analysis) was used to study the ent-kauranoids on cytotoxicity in vitro agsinst k562 cells and leaded to one CoMFA models of these data. The Crossvalidated coefficient q2of one model reached 0.561, the non-crossvalidated coefficient r2was up to 0.999, standard deviation was 0.029. CONCLUSION: In the series of ent-kauranoids the CoMFA models reveal the relationship between their bioactivities and structures, these results are helpful to the further design work to find new natural drugs and lead compound with higher bioactivity.

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