Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study
Screening the lead compounds which could interact both with PAS and CAS of acetylcholinesterase (AChE) is an important trend in finding innovative drugs for Alzheimer’s disease (AD). In this paper, four sesquiterpenes, i.e., atractylenolide III (<b>1</b>), atractylenolide IV (<b>2&...
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MDPI AG
2021-12-01
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| author | Qiannan Zhu Min Lin Wanying Zhuo Yunzhi Li |
| author_facet | Qiannan Zhu Min Lin Wanying Zhuo Yunzhi Li |
| author_sort | Qiannan Zhu |
| collection | DOAJ |
| description | Screening the lead compounds which could interact both with PAS and CAS of acetylcholinesterase (AChE) is an important trend in finding innovative drugs for Alzheimer’s disease (AD). In this paper, four sesquiterpenes, i.e., atractylenolide III (<b>1</b>), atractylenolide IV (<b>2</b>), 3-acetyl-atractylon (<b>3</b>) and β-eudesmol (<b>4</b>), were obtained from the wild <i>Atractylode macrocephala</i> grown in Qimen for the first time. Their structures were elucidated mainly by NMR spectroscopy. To screen the potential dual site inhibitors of AChE, the compounds <b>1</b>, <b>2</b>, <b>3,</b> as well as a novel and rare bisesquiterpenoid lactone, biatractylenolide II (<b>5</b>), which was also obtained from the tilted plant in our previous investigation, were evaluated their AChE inhibitory activities by using Ellman’s colorimetric method. The results showed that biatractylenolide II displayed moderate inhibitory activity (IC<sub>50</sub> = 19.61 ± 1.11 μg/mL) on AChE. A further molecular docking study revealed that biatractylenolide II can interact with both the peripheral anionic site (PAS) and the catalytic active site (CAS) of AChE. These data suggest that biatractylenolide II can be considered a new lead compound to research and develop more potential dual site inhibitors of AChE. |
| first_indexed | 2024-03-10T04:47:18Z |
| format | Article |
| id | doaj.art-5c2c8083e4584874bee2938b89381ff7 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T04:47:18Z |
| publishDate | 2021-12-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-5c2c8083e4584874bee2938b89381ff72023-11-23T02:50:24ZengMDPI AGMolecules1420-30492021-12-012623729910.3390/molecules26237299Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking StudyQiannan Zhu0Min Lin1Wanying Zhuo2Yunzhi Li3School of Pharmacy, Anhui University of Chinese Medicine, Hefei 230031, ChinaSchool of Pharmacy, Anhui University of Chinese Medicine, Hefei 230031, ChinaSchool of Pharmacy, Anhui University of Chinese Medicine, Hefei 230031, ChinaSchool of Pharmacy, Anhui University of Chinese Medicine, Hefei 230031, ChinaScreening the lead compounds which could interact both with PAS and CAS of acetylcholinesterase (AChE) is an important trend in finding innovative drugs for Alzheimer’s disease (AD). In this paper, four sesquiterpenes, i.e., atractylenolide III (<b>1</b>), atractylenolide IV (<b>2</b>), 3-acetyl-atractylon (<b>3</b>) and β-eudesmol (<b>4</b>), were obtained from the wild <i>Atractylode macrocephala</i> grown in Qimen for the first time. Their structures were elucidated mainly by NMR spectroscopy. To screen the potential dual site inhibitors of AChE, the compounds <b>1</b>, <b>2</b>, <b>3,</b> as well as a novel and rare bisesquiterpenoid lactone, biatractylenolide II (<b>5</b>), which was also obtained from the tilted plant in our previous investigation, were evaluated their AChE inhibitory activities by using Ellman’s colorimetric method. The results showed that biatractylenolide II displayed moderate inhibitory activity (IC<sub>50</sub> = 19.61 ± 1.11 μg/mL) on AChE. A further molecular docking study revealed that biatractylenolide II can interact with both the peripheral anionic site (PAS) and the catalytic active site (CAS) of AChE. These data suggest that biatractylenolide II can be considered a new lead compound to research and develop more potential dual site inhibitors of AChE.https://www.mdpi.com/1420-3049/26/23/7299biatractylenolide IIacetylcholinesterase inhibitory activitymolecular docking |
| spellingShingle | Qiannan Zhu Min Lin Wanying Zhuo Yunzhi Li Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study Molecules biatractylenolide II acetylcholinesterase inhibitory activity molecular docking |
| title | Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study |
| title_full | Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study |
| title_fullStr | Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study |
| title_full_unstemmed | Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study |
| title_short | Chemical Constituents from the Wild <i>Atractylodes macrocephala</i> Koidz and Acetylcholinesterase Inhibitory Activity Evaluation as Well as Molecular Docking Study |
| title_sort | chemical constituents from the wild i atractylodes macrocephala i koidz and acetylcholinesterase inhibitory activity evaluation as well as molecular docking study |
| topic | biatractylenolide II acetylcholinesterase inhibitory activity molecular docking |
| url | https://www.mdpi.com/1420-3049/26/23/7299 |
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