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Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
(Springer, 2015)
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights ...
Quantitative Structure-Activity Relationship of Organosulphur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA
(WILEY-BLACKWELL PUBLISHING, INC, 2010)
Three-dimensional quantitative structure-activity relationship studies were carried out on a series of 28 organosulphur compounds as 15-lipoxygenase inhibitors using comparative molecular field analysis and comparative ...
Comparative molecular field analysis of a series of inhibitors of HIV-1 protease
(BENTHAM SCIENCE PUBL LTD, 2011)
Several protease inhibitors have reached the world market in the last fifteen years, dramatically improving the quality of life and life expectancy of millions of HIV-infected patients. In spite of the tremendous research ...
Quantitative structure-activity relationships for a series of inhibitors of cruzain from Trypanosoma cruzi: Molecular modeling, CoMFA and CoMSIA studies
(ELSEVIER SCIENCE INC, 2009)
Human parasitic diseases are the foremost threat to human health and welfare around the world. Trypanosomiasis is a very serious infectious disease against which the currently available drugs are limited and not effective. ...
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 ...
Structure-activity relationships based on 3D-QSAR CoMFA/CoMSIA and design of aryloxypropanol-amine agonists with selectivity for the human 3-adrenergic receptor and anti-obesity and anti-diabetic profiles
(MDPI, 2018)
The wide tissue distribution of the adrenergic 3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and cancer. Currently, there ...
Computational studies of TGF-ßRI (ALK-5) inhibitors |b analysis of the binding interactions between ligand–receptor using 2D and 3D techniques
(ElsevierAmsterdam, 2013-07)
ALK-5 (Activin-Like Kinase 5) is a biological receptor involved in a variety of pathological processes such
as cancer and fibrosis. ALK-5 receptor propagates an intracellular signaling that forms a protein complex
capable ...