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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 ...
Combined CoMFA and CoMSIA 3D-QSAR study of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor
(2017)
The preceding years have brought an exponential increase in our understanding of the endocannabinoid system (ECS), including the knowledge of CB1 and CB2 cannabinoid receptors, endocannabinoids, and the enzymes that ...
Novel N-arylsulfonylindoles targeted as ligands of the 5-HT6 receptor. Insights on the influence of C-5 substitution on ligand affinity
(MDPI, 2021)
A new series of twenty-two C-5 substituted N-arylsulfonylindoles was prepared with the aim of exploring the influence of C-5 substitution on 5-HT6 receptor affinity. Eleven compounds showed moderate to high affinity at the ...
In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities : 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies
(2023)
Glycogen synthase kinase 3 (GSK-3) is involved in different diseases, such as manic-depressive illness, Alzheimer’s disease and cancer. Studies have shown that insulin inhibits GSK-3 to keep glycogen synthase active. ...
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 ...