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LC-MS-based multivariate statistical analysis for the screening of potential thrombin/factor Xa inhibitors from Radix Salvia Miltiorrhiza
Yang,Yi Yao1; Wu,Zhao Yu1; Zhang,Hao1; Yin,Shi Jun1; Xia,Fang Bo3; Zhang,Qian1; Wan,Jian Bo3; Gao,Jian Li2; Yang,Feng Qing1
2020-04-26
Source PublicationChinese Medicine (United Kingdom)
Volume15Issue:1
Abstract

Background: The dry root and rhizome of Salvia miltiorrhiza Bunge, or Danshen, is a well-known traditional Chinese medicine with anticoagulant activity. Taking into account that thrombin (THR) and factor Xa (FXa) play crucial roles in the coagulation cascade, it is reasonable and meaningful to screening THR and/or FXa inhibitors from Danshen. Methods: Four extracts [butanol (BA), ethyl acetate (EA) and remained extract (RE) from 75% ethanol extract, and water extract (WE)] of Danshen were prepared, and their THR/FXa inhibitory activities were assessed in vitro. Then, the active EA extract was further separated by silica-gel column chromatography (SC), and its fractions (SC1-SC5) were analyzed by LC-MS. The principal component analysis (PCA) and orthogonal partial least squares discriminate analysis (OPLS-DA) were employed for predicting the specific marker compounds. The chemical structures of targeted compounds were identified by LC-MS/MS and their interactions with THR/FXa were analyzed by the molecular docking analysis. Results: Danshen EA extract showed strong activity against THR and FXa, and its fractions (SC1-SC5) exhibited obvious difference in inhibitory activity against these two enzymes. Furthermore, four marker compounds with potential THR/FXa inhibitory activity were screened by PCA and OPLS-DA, and were identified as cryptotanshinone, tanshinone I, dihydrotanshinone I and tanshinone IIA. The molecular docking study showed that all these four tanshinones can interact with some key amino acid residues of the THR/FXa active cavities, such as HIS57 and SER195, which were considered to be promising candidates targeting THR and/or FXa with low binding energy (< - 7 kcal mol). Conclusions: LC-MS combined with multivariate statistical analysis can effectively screen potential THR/FXa inhibitory components in Danshen.

KeywordFactor Xa Inhibitor Screening Molecular Docking Multivariate Statistical Analysis Radix Salvia Miltiorrhiza Thrombin
DOI10.1186/s13020-020-00320-2
URLView the original
Indexed BySCIE
WOS Research AreaIntegrative & Complementary Medicine ; Pharmacology & Pharmacy
WOS SubjectIntegrative & Complementary Medicine ; Pharmacology & Pharmacy
WOS IDWOS:000530337600001
Scopus ID2-s2.0-85085294039
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.School of Chemistry and Chemical Engineering,Chongqing University,Chongqing,401331,China
2.Academy of Chinese Medical Sciences,Zhejiang Chinese Medical University,Hangzhou, Zhejiang,310053,China
3.State Key Laboratory of Quality Research in Chinese Medicine,Institute of Chinese Medical Sciences,University of Macau,Macao
Recommended Citation
GB/T 7714
Yang,Yi Yao,Wu,Zhao Yu,Zhang,Hao,et al. LC-MS-based multivariate statistical analysis for the screening of potential thrombin/factor Xa inhibitors from Radix Salvia Miltiorrhiza[J]. Chinese Medicine (United Kingdom),2020,15(1).
APA Yang,Yi Yao,Wu,Zhao Yu,Zhang,Hao,Yin,Shi Jun,Xia,Fang Bo,Zhang,Qian,Wan,Jian Bo,Gao,Jian Li,&Yang,Feng Qing.(2020).LC-MS-based multivariate statistical analysis for the screening of potential thrombin/factor Xa inhibitors from Radix Salvia Miltiorrhiza.Chinese Medicine (United Kingdom),15(1).
MLA Yang,Yi Yao,et al."LC-MS-based multivariate statistical analysis for the screening of potential thrombin/factor Xa inhibitors from Radix Salvia Miltiorrhiza".Chinese Medicine (United Kingdom) 15.1(2020).
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