Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation
Joint Authors
Cao, Zhiwei
Cui, Zhijie
Kang, Hong
Tang, Kailin
Liu, Qi
Zhu, Ruixin
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-08-03
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
The issue of herb-drug interactions has been widely reported.
Herbal ingredients can activate nuclear receptors and further induce the gene expression alteration of drug-metabolizing enzyme and/or transporter.
Therefore, the herb-drug interaction will happen when the herbs and drugs are coadministered.
This kind of interaction is called inductive herb-drug interactions.
Pregnane X Receptor (PXR) and drug-metabolizing target genes are involved in most of inductive herb-drug interactions.
To predict this kind of herb-drug interaction, the protocol could be simplified to only screen agonists of PXR from herbs because the relations of drugs with their metabolizing enzymes are well studied.
Here, a combinational in silico strategy of pharmacophore modelling and docking-based rank aggregation (DRA) was employed to identify PXR’s agonists.
Firstly, 305 ingredients were screened out from 820 ingredients as candidate agonists of PXR with our pharmacophore model.
Secondly, DRA was used to rerank the result of pharmacophore filtering.
To validate our prediction, a curated herb-drug interaction database was built, which recorded 380 herb-drug interactions.
Finally, among the top 10 herb ingredients from the ranking list, 6 ingredients were reported to involve in herb-drug interactions.
The accuracy of our method is higher than other traditional methods.
The strategy could be extended to studies on other inductive herb-drug interactions.
American Psychological Association (APA)
Cui, Zhijie& Kang, Hong& Tang, Kailin& Liu, Qi& Cao, Zhiwei& Zhu, Ruixin. 2015. Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation. BioMed Research International،Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1056311
Modern Language Association (MLA)
Cui, Zhijie…[et al.]. Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation. BioMed Research International No. 2015 (2015), pp.1-8.
https://search.emarefa.net/detail/BIM-1056311
American Medical Association (AMA)
Cui, Zhijie& Kang, Hong& Tang, Kailin& Liu, Qi& Cao, Zhiwei& Zhu, Ruixin. Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation. BioMed Research International. 2015. Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1056311
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1056311