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Structure-activity relationships based on 3D-QSAR CoMFA/CoMSIA and design of aryloxypropanol-amine agonists with selectivity for the human β3-adrenergic receptor and anti-obesity and anti-diabetic profiles
(MDPI AG, 2018)
© 2018 by the authors. The wide tissue distribution of the adrenergic β3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and ...
QUANTUM CHEMICAL STUDY OF ELECTRONIC-STRUCTURE AND RECEPTOR-BINDING IN OPIATES
(ELSEVIER SCIENCE BV, 1988)
A Quantitative Structure-Activity Relationship study for a group of opiates
interacting with the mu receptor was carried out. The study consisted in searching
a relationship between the drug-receptor equilibrium constant ...
Structure-reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets
(Pergamon-Elsevier, 2008-03-15)
The global electrophilicity index that incorporates electrostatic and polarizability contributions shows a quantitative correlation with antiviral and cytotoxic activities of electrophilic sugars. The model is applied to ...
Three-Dimensional Quantitative Structure-Activity Relationship Study of Antitumor 2-Formylpyridine Thiosemicarbazones Derivatives as Inhibitors of Ribonucleotide Reductase
(WILEY-V C H VERLAG GMBH, 2009)
In order to extend previous SAR and QSAR studies, 3D-QSAR analysis has been performed using CoMFA and CoMSIA approaches applied to a set of 39 alpha-(N)-heterocyclic carboxaldehydes thiosemicarbazones with their inhibitory ...
A partial least squares and principal component regression study of quinone compounds with trypanocidal activity
(Springer, 2007-02-01)
A quantitative structure-activity relationship (QSAR) study of 19 quinone compounds with trypanocidal activity was performed by Partial Least Squares (PLS) and Principal Component Regression (PCR) methods with the use of ...
A partial least squares and principal component regression study of quinone compounds with trypanocidal activity
(Springer, 2007-02-01)
A quantitative structure-activity relationship (QSAR) study of 19 quinone compounds with trypanocidal activity was performed by Partial Least Squares (PLS) and Principal Component Regression (PCR) methods with the use of ...
Sulfur-substituted α-alkyl phenethylamines as selective and reversible MAO-A inhibitors: Biological activities, CoMFA analysis, and active site modeling
(2005)
A series of phenethylamine derivatives with various ring substituents and with or without N-methyl and/or C-alpha methyl or ethyl groups was synthesized and assayed for their ability reversibly to inhibit monoamine oxidase ...
Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
(Elsevier, 2015-08)
Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity ...