Next Article in Journal
Ionogels Based on Poly(methyl methacrylate) and Metal-Containing Ionic Liquids: Correlation between Structure and Mechanical and Electrical Properties
Next Article in Special Issue
TFE3 Alleviates Hepatic Steatosis through Autophagy-Induced Lipophagy and PGC1α-Mediated Fatty Acid β-Oxidation
Previous Article in Journal
De novo Transcriptome Generation and Annotation for Two Korean Endemic Land Snails, Aegista chejuensis and Aegista quelpartensis, Using Illumina Paired-End Sequencing Technology
Previous Article in Special Issue
Molecular Selection, Modification and Development of Therapeutic Oligonucleotide Aptamers
 
 
Search for Articles:
Title / Keyword
Author / Affiliation
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
IJMS
Volume 17
Issue 3
10.3390/ijms17030389
ijms-logo
Submit to this Journal Review for this Journal Edit a Special Issue
► Article Menu

Article Menu

share announcement question_answer thumb_up
...
textsms
...
Article

Discovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro Screening

by
Xing Wang
1,
Yuxin Zhang
2,
Qing Liu
2,
Zhixin Ai
1,
Yanling Zhang
2,
Yuhong Xiang
3 and
Yanjiang Qiao
2,*
1
Beijing Key Lab of Traditional Chinese Medicine (TCM) Collateral Disease Theory Research, School of Traditional Chinese Medicine, Capital Medical University, Beijing 100069, China
2
Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100102, China
3
Department of Chemistry, Capital Normal University, Beijing 100069, China
*
Author to whom correspondence should be addressed.
Academic Editors: Ge Zhang and Aiping Lu
Int. J. Mol. Sci. 2016, 17(3), 389; https://doi.org/10.3390/ijms17030389
Received: 23 January 2016 / Revised: 25 February 2016 / Accepted: 4 March 2016 / Published: 16 March 2016
(This article belongs to the Special Issue Molecule- and Cell-Targeted Drug Design and Screening and Identification of Natural Product)
View Full-Text Download PDF
Browse Figures

Abstract

Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a potential drug target for the treatment of multiple cardiovascular diseases. The purpose of the study is to discover dual ETA/ETB receptor antagonists from traditional Chinese herbs. Ligand- and structure-based virtual screening was performed to screen an in-house database of traditional Chinese herbs, followed by a series of in vitro bioassay evaluation. Aristolochic acid A (AAA) was first confirmed to be a dual ETA/ETB receptor antagonist based intracellular calcium influx assay and impedance-based assay. Dose-response curves showed that AAA can block both ETAR and ETBR with IC50 of 7.91 and 7.40 μM, respectively. Target specificity and cytotoxicity bioassay proved that AAA is a selective dual ETA/ETB receptor antagonist and has no significant cytotoxicity on HEK293/ETAR and HEK293/ETBR cells within 24 h. It is a feasible and effective approach to discover bioactive compounds from traditional Chinese herbs using in silico screening combined with in vitro bioassay evaluation. The structural characteristic of AAA for its activity was especially interpreted, which could provide valuable reference for the further structural modification of AAA. View Full-Text
Keywords: dual ETA/ETB receptor; pharmacophore; molecular docking; aristolochic acid A; bioassay evaluation dual ETA/ETB receptor; pharmacophore; molecular docking; aristolochic acid A; bioassay evaluation
►▼ Show Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

SciFeed

Share and Cite

MDPI and ACS Style

Wang, X.; Zhang, Y.; Liu, Q.; Ai, Z.; Zhang, Y.; Xiang, Y.; Qiao, Y. Discovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro Screening. Int. J. Mol. Sci. 2016, 17, 389. https://doi.org/10.3390/ijms17030389

AMA Style

Wang X, Zhang Y, Liu Q, Ai Z, Zhang Y, Xiang Y, Qiao Y. Discovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro Screening. International Journal of Molecular Sciences. 2016; 17(3):389. https://doi.org/10.3390/ijms17030389

Chicago/Turabian Style

Wang, Xing, Yuxin Zhang, Qing Liu, Zhixin Ai, Yanling Zhang, Yuhong Xiang, and Yanjiang Qiao. 2016. "Discovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro Screening" International Journal of Molecular Sciences 17, no. 3: 389. https://doi.org/10.3390/ijms17030389

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Metrics

Article Access Map by Country/Region

1
Back to TopTop