Validation and Upgrade of a QSAR Study of the Toxicity of Amines to Freshwater Fish

2009 ◽  
pp. 413-413-14 ◽  
Author(s):  
LD Newsome ◽  
DE Johnson ◽  
JV Nabholz
Keyword(s):  
Freshwater Fish ◽  
Qsar Study

A QSAR study of macrocyclic diterpenes with P-gp inhibitory activity isolated from Euphorbia species

Planta Medica ◽  
2011 ◽  
Vol 77 (12) ◽  
Author(s):  
IJ Sousa ◽  
J Molnar ◽  
MU Ferreira ◽  
MX Fernandes
Keyword(s):  
Inhibitory Activity ◽  
Qsar Study

DESIGN OF NEW PEROXISOME PROLIFERATORS GAMMA ACTIVATED RECEPTOR AGONISTS (PPARγ) VIA QSAR BASED MODELING

2018 ◽  
pp. 23-26 ◽  
Author(s):  
Tripathi RB ◽  
Jain J ◽  
Siddiqui AW
Keyword(s):  
Molecular Descriptor ◽  
Binding Pocket ◽  
Peroxisome Proliferators ◽  
Qsar Study ◽  
Qsar Analysis ◽  
Qsar Models ◽  
Artery Disease ◽  
Peroxisome Proliferators Activated Receptors ◽  
Recent Attention

The Peroxisome proliferators-activated receptors (PPARs) are one of the nuclear fatty acid receptors, which contain a type II zincfinger DNA binding pattern and a hydrophobic ligand binding pocket. These receptors are thought to play an essential role in metabolic diseasessuch as obesity, insulin resistance, and coronary artery disease. Therefore Peroxisome Proliferators-Activated Receptor (PPARγ) activators havedrawn great recent attention in the clinical management of type 2 diabetes mellitus, prompting several attempts to discover and optimize newPPARγ activators. Objective: The aim of the study was to finding new selective human PPARγ (PPARγ) modulators that are able to improveglucose homeostasis with reduced side effects compared with TZDs and identify the specific molecular descriptor and structural constraint toimprove the agonist activity of PPARγ analogs. Material and Method: Software’s that was used for this study include S.P. Gupta QSARsoftware (QSAR analysis), Valstat (Comparative QSAR analysis and calculation of L-O-O, Q2, r2, Spress), BILIN (Comparative QSAR analysisand calculation of Q2, r, S, Spress, and F), etc., allowing directly performing statistical analysis. Then multiple linear regression based QSARsoftware (received from BITS-Pilani, India) generates QSAR equations. Result and Discussion: In this study, we explored the quantitativestructure–activity relationship (QSAR) study of a series of meta-substituted Phenyl-propanoic acids as Peroxisome Proliferators Gamma activatedreceptor agonists (PPARγ).The activities of meta-substituted Phenyl-propanoic acids derivatives correlated with various physicochemical, electronic and steric parameters.Conclusion: The identified QSAR models highlighted the significance of molar refractivity and hydrophobicity to the biological activity.

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