2010
DOI: 10.1007/s00044-010-9478-z
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Quantitative structure activity relationship (QSAR) of N 6-substituted adenosine receptor agonists as potential antihypertensive agents

Abstract: Quantitative structure activity relationship studies are indubitably of great importance in modern chemistry. In pursuit of better antihypertensive agents, QSAR studies were performed on a series of 48 N 6 -substituted adenosines analogs. The models were developed using multiple linear regression (MLR) and partial least square (PLS) with many descriptors like electronic, topological, and lipophilic. QSAR models were evaluated for statistical significance and predictive power. The MLR and PLS generated comparab… Show more

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Cited by 5 publications
(4 citation statements)
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“…The calculated descriptors included molecular attributes, molecular indices, atom counts and VAMP parameters. 12 Whole data of 53 compounds of 3-aryl-4-(arylhydrazono) 1H pyrazol-5-ones derivatives were randomly divided into training and test set. Training and test set consists37 and 10 compounds respectively and the predicted values were obtained.…”
Section: Data Set Preparation and Data Reductionmentioning
confidence: 99%
“…The calculated descriptors included molecular attributes, molecular indices, atom counts and VAMP parameters. 12 Whole data of 53 compounds of 3-aryl-4-(arylhydrazono) 1H pyrazol-5-ones derivatives were randomly divided into training and test set. Training and test set consists37 and 10 compounds respectively and the predicted values were obtained.…”
Section: Data Set Preparation and Data Reductionmentioning
confidence: 99%
“…The length parameter, Verloop L, is defined as calculated length of the substituent along the axis of the bond connecting substituent with parent molecule (26). Width parameter Verloop B 3 characterizes distribution of atoms in the substituent with respect to the connecting bond.…”
Section: Interpretation Of the Generated Multivariate Modelmentioning
confidence: 99%
“…Total dipole (substituent 3) and dipole Y component (substituent 4) are the measure of lipophilic distribution of the molecule (Paliwal et al, 2010c). Total dipole substituents 3 is positively correlated with the biological activity and dipole Y component substituents 4 is negatively correlated with the biological activity.…”
Section: Ppar-dmentioning
confidence: 99%