The effects of metabolic modifications of green tea catechins on their ADME/Tox properties including binding to human serum albumin (CROSBI ID 652419)
Prilog sa skupa u časopisu | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Stepanić, Višnja ; Matić, Sara ; Lučić, Bono ; Jadrijević-Mladar Takač, Milena ; Barbarić, Monika ; Gall Trošelj, Koraljka
engleski
The effects of metabolic modifications of green tea catechins on their ADME/Tox properties including binding to human serum albumin
Green tea is the second most consumed beverage in the world. Its healthy effects are ascribed primarily to the following catechins, its polyphenolic components: (–)-epigallocatechin-3-O- gallate (EGCG), (–)-epigallocatechin (EGC), (-)- epicatechin-3-O-gallate (ECG) and (–)-epicatechin (EC). Herein are explored the effects of in vivo metabolic transformations of the green tea catechins on their absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) by employing various computational approaches and tools. A comprehensive understanding of ADME/Tox characteristics of the compounds is essential for understanding their biological activities. The programs VolSurf+ [1] and ADMET PredictorTM [2] are used for generating molecular descriptors that are further applied in Principal Component Analysis (PCA) to distinguish these compounds and their main metabolites (Figure 1) regarding ADME/Tox features and to compare in silico predictions with experimental data available in literature. The effect of metabolic transformation on the distribution of catechins in the body is investigated by applying the program AutoDock4 [3] for non-covalent molecular docking into the extended Sudlow’s binding site I of human serum albumin (HSA). Figure 1 Green tea catechins and their main in vivo metabolites. References [1] Cruciani G, Crivori P, et al. (2000) Molecular fields in quantitative structure-permeation relationships: the VolSurf approach. J. Mol. Struct. 503:17-30 [2] ADMET PredictorTM 8.1, Simulations Plus, Inc., USA [3] Morris GM, Huey R, et al. (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J. Comput. Chem. 30: 2785- 91.
ADMET ; catechins ; green tea ; molecular docking ; physicochemical properties, serum albumin
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Podaci o prilogu
138-139.
2017.
nije evidentirano
objavljeno
10.1016/j.bcp.2017.06.040
Podaci o matičnoj publikaciji
Biochemical pharmacology
Wainwright, Cherry ; Zhang, Yongxiang
Elsevier
0006-2952
1873-2968
Podaci o skupu
Joint ICMAN and IUPHAR natural products meeting
poster
27.09.2017-29.09.2017
Aberdeen, Ujedinjeno Kraljevstvo
Povezanost rada
Biologija, Kemija, Temeljne medicinske znanosti