A QSAR study for 2-(4-aminophenyl)benzothiazoles: using DFT optimisation of geometry of molecules

2011 ◽  
Vol 37 (1) ◽  
pp. 62-71 ◽  
Author(s):  
Rifaat Hilal ◽  
Shabaan A.K. Elroby
Keyword(s):  
Qsar Study ◽  
Geometry Of Molecules

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.

Prediction of Lipophilicity of some Quinolone Derivatives by using Quantitative Structure- Activity Relationship

2019 ◽  
Vol 16 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Zakiyeh Bayat ◽  
Esmat Mohammadinasab
Keyword(s):  
Partition Coefficient ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Selection Methods ◽  
Qsar Study ◽  
Structure Activity ◽  
Descriptor Selection

: Quantitative structure activity relationship (QSAR) was used to study the partition coefficient of some quinolones and their derivatives. These molecules are broad-spectrum antibiotic pharmaceutics. First, data were divided into two categories of train and test (validation) sets using random selection method. Second, three approaches including stepwise selection (STS) (forward), genetic algorithm (GA), and simulated annealing (SA) were used to select the descriptors, with the aim of examining the effect feature selection methods. To find the relation between descriptors and partition coefficient, multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) were used. QSAR study showed that the both regression and descriptor selection methods have vital role in the results. Different statistical metrics showed that the MLR-SA approach with (r2=0.96, q2=0.91, pred_r2=0.95) gives the best outcome. The proposed expression by MLR-SA approach can be used in the better design of novel quinolones and their derivatives.

QSAR Study of SMMC7721 Inhibitors from Diterpenoids with a Dehydroabietyl Skeleton

2012 ◽  
Vol 9 (2) ◽  
pp. 177-184
Author(s):  
Xiaoping Rao ◽  
Zhanqian Song ◽  
Zongde Wang ◽  
Yong Wu ◽  
Shibin Shang ◽  
...  
Keyword(s):  
Qsar Study

QSAR study on N- (Aryl)-4-(Azolylethyl) Thiazole-5-Carboxamides: Novel Potent Inhibitors of VEGF Receptors I and II

2009 ◽  
Vol 5 (5) ◽  
pp. 455-461 ◽  
Author(s):  
Asha Patel ◽  
C. Karthikeyan ◽  
N. Hari Narayana Moorthy ◽  
Piyush Trivedi
Keyword(s):  
Vegf Receptors ◽  
Qsar Study
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