Enzyme kinetic and molecular docking studies on the metabolic interactions of 1-hydroxy-2,3,5-trimethoxy-xanthone, isolated from Halenia elliptica D. Don, with model probe substrates of human cytochrome P450 enzymes

Phytomedicine ◽  
2012 ◽  
Vol 19 (12) ◽  
pp. 1125-1133 ◽  
Author(s):  
Ru Feng ◽  
Xuelin Zhou ◽  
Penelope M.Y. Or ◽  
Jing-Yi Ma ◽  
Xiang-Shan Tan ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Molecular Docking ◽  
Docking Studies ◽  
Enzyme Kinetic ◽  
Cytochrome P450 Enzymes ◽  
Molecular Docking Studies ◽  
Human Cytochrome ◽  
Metabolic Interactions ◽  
Halenia Elliptica

In vitro inhibitory mechanisms and molecular docking of 1′-S-1′-acetoxychavicol acetate on human cytochrome P450 enzymes

Phytomedicine ◽  
2017 ◽  
Vol 31 ◽  
pp. 1-9 ◽  
Author(s):  
A.K.M. Mahmudul Haque ◽  
Kok Hoong Leong ◽  
Yoke Lin Lo ◽  
Khalijah Awang ◽  
Noor Hasima Nagoor
Keyword(s):  
Cytochrome P450 ◽  
Molecular Docking ◽  
Cytochrome P450 Enzymes ◽  
Inhibitory Mechanisms ◽  
Human Cytochrome

Spiro-acridine inhibiting tyrosinase enzyme: Kinetic, protein-ligand interaction and molecular docking studies

2019 ◽  
Vol 122 ◽  
pp. 289-297 ◽  
Author(s):  
Thaís Meira Menezes ◽  
Sinara Mônica Vitalino de Almeida ◽  
Ricardo Olímpio de Moura ◽  
Gustavo Seabra ◽  
Maria do Carmo Alves de Lima ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Enzyme Kinetic ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Protein Ligand Interaction ◽  
Tyrosinase Enzyme

scholarly journals Cytochrome P450 and P-gp Mediated Herb-Drug Interactions and Molecular Docking Studies of Garcinol

Membranes ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 992
Author(s):  
Lavanya Bolla ◽  
Pratima Srivastava ◽  
Velayutham Ravichandiran ◽  
Satheesh Kumar Nanjappan
Keyword(s):  
Cytochrome P450 ◽  
Molecular Docking ◽  
Drug Interactions ◽  
Active Sites ◽  
Docking Studies ◽  
Rat Liver Microsomes ◽  
Garcinia Cambogia ◽  
Molecular Docking Studies ◽  
Garcinia Indica

Garcinol is an active constituent of Garcinia indica and Garcinia cambogia. Recent studies have proven that garcinol has anti-inflammatory, anti-cancer, and anti-oxidant activities. The objective of this study was to evaluate the inhibitory effects of garcinol on the activities of the drug metabolizing cytochrome P450 (CYP) isozymes to predict potential herb-drug interactions with co-administered drugs. Garcinol was incubated with a mixture of rat liver microsomes and eight CYP probe substrate cocktail under optimized incubation conditions and the samples were analyzed using a validated method on LC-MS/MS. Garcinol showed strong inhibition with IC50 values of CYP1A2 (7.6 µM), CYP2C9 (8.0 µM), CYP2B6 (2.1 µM), CYP2D6 (9.5 µM), and CYP3A4 (5.1 µM), respectively, and moderate inhibition towards CYP2C19 (16.4 µM) and CYP2E1 (19.0 µM). Molecular docking studies were performed on garcinol against the active sites of CYP2B6 and CYP3A4 proteins. These results further confirmed that the inhibitory activity of garcinol occurred by occupying the active sites of these human CYPs and by making favorable interactions with its key residues. In-vivo CYP inhibition studies were carried out in Sprague-Dawley rats. These results suggest garcinol may cause herb-drug interactions, mediated by inhibition of CYPs involved in drug metabolism in-vivo by altering the pharmacokinetic parameters like AUC and Cmax in a clinically significant manner. Garcinol was found to upregulate the expression and activity of P-gp in western blotting study and P-gp inhibition study in-vivo. These findings give a clear understanding to predict potential herb-drug/drug-drug interactions of garcinol for safe clinical use in future.

scholarly journals Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450

Molecules ◽  
2014 ◽  
Vol 19 (4) ◽  
pp. 4760-4769 ◽  
Author(s):  
Jiangjuan Shao ◽  
Jianwei Chen ◽  
Tingting Li ◽  
Xiaoli Zhao
Keyword(s):  
Cytochrome P450 ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
In Vitro Interaction
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