Some unexpected properties deriving from the molecular structure of bile acids have been unveiled as relevant to the receptor activation and may hence be used to design novel, selective and potent TGR5 agonists.īile acids Farnesoid X receptor Molecular modelling Structure-activity relationships Synthesis TGR5.Ĭopyright © 2023 The Authors. structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X - ray crystal structure analyses : on the correlation between. The structure-activity relationship of pollutants has been previously analyzed through quantitative structure-activity relationship (QSAR) model, in which ROS is a very important influencing factor. Biological results of the tested collection of semisynthetic cholic acid derivatives were used to extend the structure-activity relationships of TGR5 agonists and to clarify the molecular basis and functional role of TGR5 hot-spots in the receptor activation and selectivity. It was concluded that prediction of the antimicrobial pr Structure-activity relationship of cephalosporins. In this study, we have been devising site-selected chemical modifications of the bile acid scaffold to provide novel chemical tools able to modulate the functions of TGR5 in different tissues. The statistical analysis of 529 compounds belonging to the group of cephalosporins revealed a significant influence of oxygen-containing descriptors of the radical at position 7 in the cefem nucleus on the biological activity of the compounds. TGR5 agonists have therefore emerged in drug discovery and preclinical appraisals as promising compounds for the treatment of liver diseases and metabolic syndrome. The activation of TGR5 bestows on bile acids the ability to modulate nongenomic signaling pathways, which are responsible of physiological actions including immunosuppressive and anti-inflammatory properties as well as the regulation of glucose metabolism and energy homeostasis. The functional group communication theory is a unified and coherent set of propositions, assumptions, and claims that attempt to explain how and why communication is related to the quality of the decisions groups make. Peptides derived from dietary proteins, have been reported to display significant antioxidant activity, which may exert notably beneficial effects in promoting human health and in food processing.
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