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In silico target fishing for the potential targets and molecular mechanisms of baicalein as an antiparkinsonian agent: Discovery of the protective effects on nmda receptor-mediated neurotoxicity
Gao L.; Fang J.-S.; Bai X.-Y.; Zhou D.; Wang Y.-T.; Liu A.-L.; Du G.-H.
2013
Source PublicationChemical Biology and Drug Design
Volume81Issue:6Pages:675
Abstract

The flavonoid baicalein has been proven effective in animal models of parkinson's disease; however, the potential biological targets and molecular mechanisms underlying the antiparkinsonian action of baicalein have not been fully clarified. In the present study, the potential targets of baicalein were predicted by in silico target fishing approaches including database mining, molecular docking, structure-based pharmacophore searching, and chemical similarity searching. A consensus scoring formula has been developed and validated to objectively rank the targets. The top two ranked targets catechol-O-methyltransferase (COMT) and monoamine oxidase B (MAO-B) have been proposed as targets of baicalein by literatures. The third-ranked one (N-methyl-d-aspartic acid receptor, NMDAR) with relatively low consensus score was further experimentally tested. Although our results suggested that baicalein significantly attenuated NMDA-induced neurotoxicity including cell death, intracellular nitric oxide (NO) and reactive oxygen species (ROS) generation, extracellular NO reduction in human SH-SY5Y neuroblastoma cells, baicalein exhibited no inhibitory effect on [3H]MK-801 binding study, indicating that NMDAR might not be the target of baicalein. In conclusion, the results indicate that in silico target fishing is an effective method for drug target discovery, and the protective role of baicalein against NMDA-induced neurotoxicity supports our previous research that baicalein possesses antiparkinsonian activity. © 2013 John Wiley & Sons A/S.

KeywordBaicalein In Silico N-methyl-d-aspartic Acid Neurotoxicity Parkinson's Disease Target Fishing
DOI10.1111/cbdd.12127
URLView the original
Indexed BySCIE
Language英语
WOS Research AreaBiochemistry & Molecular Biology ; Pharmacology & Pharmacy
WOS SubjectBiochemistry & Molecular Biology ; Chemistry, Medicinal
WOS IDWOS:000319417100001
The Source to ArticleScopus
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Cited Times [WOS]:13   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.Institute of Materia Medica, Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing, 100050, China
2.Institute of Chinese Medical Sciences, University of Macau, Macao, 999078, China
3.Beijing Key Laboratory of Drug Target and Screening Research, Beijing, 100050, China
4.State Key Laboratory of Bioactive Substance, Function of Natural Medicines, Beijing, 100050, China
Recommended Citation
GB/T 7714
Gao L.,Fang J.-S.,Bai X.-Y.,et al. In silico target fishing for the potential targets and molecular mechanisms of baicalein as an antiparkinsonian agent: Discovery of the protective effects on nmda receptor-mediated neurotoxicity[J]. Chemical Biology and Drug Design,2013,81(6):675.
APA Gao L.,Fang J.-S.,Bai X.-Y.,Zhou D.,Wang Y.-T.,Liu A.-L.,&Du G.-H..(2013).In silico target fishing for the potential targets and molecular mechanisms of baicalein as an antiparkinsonian agent: Discovery of the protective effects on nmda receptor-mediated neurotoxicity.Chemical Biology and Drug Design,81(6),675.
MLA Gao L.,et al."In silico target fishing for the potential targets and molecular mechanisms of baicalein as an antiparkinsonian agent: Discovery of the protective effects on nmda receptor-mediated neurotoxicity".Chemical Biology and Drug Design 81.6(2013):675.
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