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.

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.

3D-QSAR studies on PU3 analogues by comparative molecular field analysis

2004 ◽  
Vol 14 (3) ◽  
pp. 731-734 ◽  
Author(s):  
Hong-Chong Liu ◽  
Ping-Chiang Lyu ◽  
Max K. Leong ◽  
Keng-Chang Tsai ◽  
Ging-Ho Hsiue
Keyword(s):  
3D Qsar ◽  
Field Analysis ◽  
Molecular Field ◽  
Comparative Molecular Field Analysis ◽  
Qsar Studies ◽  
Molecular Field Analysis

scholarly journals Synthetic Analogues of Aminoadamantane as Influenza Viral Inhibitors—In Vitro, In Silico and QSAR Studies

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3989
Author(s):  
Radoslav Chayrov ◽  
Nikolaos A. Parisis ◽  
Maria V. Chatziathanasiadou ◽  
Eleni Vrontaki ◽  
Kalliopi Moschovou ◽  
...  
Keyword(s):  
Antiviral Activity ◽  
3D Qsar ◽  
Docking Studies ◽  
Field Analysis ◽  
Qsar Studies ◽  
Structure Activity ◽  
Synthetic Molecules ◽  
Amino Acid Analogues ◽  
Low Cytotoxicity

A series of nineteen amino acid analogues of amantadine (Amt) and rimantadine (Rim) were synthesized and their antiviral activity was evaluated against influenza virus A (H3N2). Among these analogues, the conjugation of rimantadine with glycine illustrated high antiviral activity combined with low cytotoxicity. Moreover, this compound presented a profoundly high stability after in vitro incubation in human plasma for 24 h. Its thermal stability was established using differential and gravimetric thermal analysis. The crystal structure of glycyl-rimantadine revealed that it crystallizes in the orthorhombic Pbca space group. The structure–activity relationship for this class of compounds was established, with CoMFA (Comparative Molecular Field Analysis) 3D-Quantitative Structure Activity Relationships (3D-QSAR) studies predicting the activities of synthetic molecules. In addition, molecular docking studies were conducted, revealing the structural requirements for the activity of the synthetic molecules.

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.

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