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Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods
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| Zeitschriftentitel: | Molecules |
|---|---|
| Personen und Körperschaften: | , , , , , , |
| In: | Molecules, 23, 2018, 7, S. 1792 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
MDPI AG
|
| Schlagwörter: |
| author_facet |
He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi |
|---|---|
| author |
He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi |
| spellingShingle |
He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi Molecules Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science |
| author_sort |
he, yingjie |
| spelling |
He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi 1420-3049 MDPI AG Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science http://dx.doi.org/10.3390/molecules23071792 <jats:p>Simo decoction (SMD), as a traditional medicine, is widely used in the treatment of gastrointestinal dysmotility in China. In this study, a combined method of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) and ultrafiltration high-performance liquid chromatography molecular docking (UF-HPLC-MD) was efficiently employed to identify and screen bioactive ingredients in SMD. Ninety-four major constituents were identified or tentatively characterized by comparing their retention times and mass spectra with standards or literature data by using LC-Q-TOF-MS, and the ascription of those compounds were classified for the first time. Among them, 13 bioactive ingredients, including norisoboldine, eriocitrin, neoeriocitrin, narirutin, hesperidin, naringin, neohesperidin, hesperitin-7-O-glucoside, linderane, poncirin, costunolide, nobiletin, and tangeretin, were primarily identified as the human serum albumin (HSA) ligands at a range of docking scores from −29.7 to −40.6 kJ/mol by UF-HPLC-MD. The results indicate the systematic identification and screening of HSA ligands from Simo decoction guided by LC-Q-TOF-MS and UF-HPLC-MD represents a feasible and efficient method that could be extended for the identification and screening of other bioactive ingredients from natural medicines.</jats:p> Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods Molecules |
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| title |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_unstemmed |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_full |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_fullStr |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_full_unstemmed |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_short |
Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_sort |
rapid investigation and screening of bioactive components in simo decoction via lc-q-tof-ms and uf-hplc-md methods |
| topic |
Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science |
| url |
http://dx.doi.org/10.3390/molecules23071792 |
| publishDate |
2018 |
| physical |
1792 |
| description |
<jats:p>Simo decoction (SMD), as a traditional medicine, is widely used in the treatment of gastrointestinal dysmotility in China. In this study, a combined method of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) and ultrafiltration high-performance liquid chromatography molecular docking (UF-HPLC-MD) was efficiently employed to identify and screen bioactive ingredients in SMD. Ninety-four major constituents were identified or tentatively characterized by comparing their retention times and mass spectra with standards or literature data by using LC-Q-TOF-MS, and the ascription of those compounds were classified for the first time. Among them, 13 bioactive ingredients, including norisoboldine, eriocitrin, neoeriocitrin, narirutin, hesperidin, naringin, neohesperidin, hesperitin-7-O-glucoside, linderane, poncirin, costunolide, nobiletin, and tangeretin, were primarily identified as the human serum albumin (HSA) ligands at a range of docking scores from −29.7 to −40.6 kJ/mol by UF-HPLC-MD. The results indicate the systematic identification and screening of HSA ligands from Simo decoction guided by LC-Q-TOF-MS and UF-HPLC-MD represents a feasible and efficient method that could be extended for the identification and screening of other bioactive ingredients from natural medicines.</jats:p> |
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| author | He, Yingjie, Cheng, Pi, Wang, Wei, Yan, Sien, Tang, Qi, Liu, Dongbo, Xie, Hongqi |
| author_facet | He, Yingjie, Cheng, Pi, Wang, Wei, Yan, Sien, Tang, Qi, Liu, Dongbo, Xie, Hongqi, He, Yingjie, Cheng, Pi, Wang, Wei, Yan, Sien, Tang, Qi, Liu, Dongbo, Xie, Hongqi |
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| description | <jats:p>Simo decoction (SMD), as a traditional medicine, is widely used in the treatment of gastrointestinal dysmotility in China. In this study, a combined method of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) and ultrafiltration high-performance liquid chromatography molecular docking (UF-HPLC-MD) was efficiently employed to identify and screen bioactive ingredients in SMD. Ninety-four major constituents were identified or tentatively characterized by comparing their retention times and mass spectra with standards or literature data by using LC-Q-TOF-MS, and the ascription of those compounds were classified for the first time. Among them, 13 bioactive ingredients, including norisoboldine, eriocitrin, neoeriocitrin, narirutin, hesperidin, naringin, neohesperidin, hesperitin-7-O-glucoside, linderane, poncirin, costunolide, nobiletin, and tangeretin, were primarily identified as the human serum albumin (HSA) ligands at a range of docking scores from −29.7 to −40.6 kJ/mol by UF-HPLC-MD. The results indicate the systematic identification and screening of HSA ligands from Simo decoction guided by LC-Q-TOF-MS and UF-HPLC-MD represents a feasible and efficient method that could be extended for the identification and screening of other bioactive ingredients from natural medicines.</jats:p> |
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| imprint | MDPI AG, 2018 |
| imprint_str_mv | MDPI AG, 2018 |
| institution | DE-D275, DE-Bn3, DE-Brt1, DE-Zwi2, DE-D161, DE-Gla1, DE-Zi4, DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229 |
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| issn_str_mv | 1420-3049 |
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| physical | 1792 |
| publishDate | 2018 |
| publishDateSort | 2018 |
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| spelling | He, Yingjie Cheng, Pi Wang, Wei Yan, Sien Tang, Qi Liu, Dongbo Xie, Hongqi 1420-3049 MDPI AG Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science http://dx.doi.org/10.3390/molecules23071792 <jats:p>Simo decoction (SMD), as a traditional medicine, is widely used in the treatment of gastrointestinal dysmotility in China. In this study, a combined method of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) and ultrafiltration high-performance liquid chromatography molecular docking (UF-HPLC-MD) was efficiently employed to identify and screen bioactive ingredients in SMD. Ninety-four major constituents were identified or tentatively characterized by comparing their retention times and mass spectra with standards or literature data by using LC-Q-TOF-MS, and the ascription of those compounds were classified for the first time. Among them, 13 bioactive ingredients, including norisoboldine, eriocitrin, neoeriocitrin, narirutin, hesperidin, naringin, neohesperidin, hesperitin-7-O-glucoside, linderane, poncirin, costunolide, nobiletin, and tangeretin, were primarily identified as the human serum albumin (HSA) ligands at a range of docking scores from −29.7 to −40.6 kJ/mol by UF-HPLC-MD. The results indicate the systematic identification and screening of HSA ligands from Simo decoction guided by LC-Q-TOF-MS and UF-HPLC-MD represents a feasible and efficient method that could be extended for the identification and screening of other bioactive ingredients from natural medicines.</jats:p> Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods Molecules |
| spellingShingle | He, Yingjie, Cheng, Pi, Wang, Wei, Yan, Sien, Tang, Qi, Liu, Dongbo, Xie, Hongqi, Molecules, Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods, Chemistry (miscellaneous), Analytical Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Medicine, Drug Discovery, Pharmaceutical Science |
| title | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_full | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_fullStr | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_full_unstemmed | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_short | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| title_sort | rapid investigation and screening of bioactive components in simo decoction via lc-q-tof-ms and uf-hplc-md methods |
| title_unstemmed | Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods |
| topic | Chemistry (miscellaneous), Analytical Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Medicine, Drug Discovery, Pharmaceutical Science |
| url | http://dx.doi.org/10.3390/molecules23071792 |