Identification of potential inhibitors against Alzheimer-related proteins in Cordyceps militaris ethanol extract: experimental evidence and computational analyses
Abstract Laboratory experiments were carried out to identify the chemical composition of Cordyceps militaris and reveal the first evidence of their Alzheimer-related potential. Liquid chromatography–mass spectrometry analysis identified 21 bioactive compounds in the ethanol extract (1–21). High-performance liquid chromatography quantified the content of cordycepin (0.32%). Bioassays revealed the overall anti-Alzheimer potential of the extract against acetylcholinesterase ($ IC_{50} $ = 115.9 ± 11.16 µg $ mL^{−1} $). Multi-platform computations were utilized to predict the biological inhibitory effects of its phytochemical components against Alzheimer-related protein structures: acetylcholinesterase (PDB-4EY7) and β-amyloid protein (PDB-2LMN). In particular, 7 is considered as a most effective inhibitor predicted by its chemical stability in dipole-based environments (ground state − 467.26302 a.u.; dipole moment 11.598 Debye), inhibitory effectiveness (%$\overline{\mathrm{DS} }%$ − 13.6 kcal $ mol^{−1} $), polarized compatibility (polarizability 25.8 $ Å^{3} $; logP − 1.01), and brain penetrability (logBB − 0.244; logPS − 3.047). Besides, 3 is promising as a brain-penetrating agent (logBB − 0.257; logPS − 2.400). The results preliminarily suggest further experimental attempts to verify the pro-cognitive effects of l(−)-carnitine (7)..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:13 |
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| Enthalten in: |
3 Biotech - 13(2023), 9 vom: 04. Aug. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Thai, Nguyen Minh [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Themen: |
ADMET |
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| Anmerkungen: |
© King Abdulaziz City for Science and Technology 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s13205-023-03714-9 |
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| funding: |
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| 520 | |a Abstract Laboratory experiments were carried out to identify the chemical composition of Cordyceps militaris and reveal the first evidence of their Alzheimer-related potential. Liquid chromatography–mass spectrometry analysis identified 21 bioactive compounds in the ethanol extract (1–21). High-performance liquid chromatography quantified the content of cordycepin (0.32%). Bioassays revealed the overall anti-Alzheimer potential of the extract against acetylcholinesterase ($ IC_{50} $ = 115.9 ± 11.16 µg $ mL^{−1} $). Multi-platform computations were utilized to predict the biological inhibitory effects of its phytochemical components against Alzheimer-related protein structures: acetylcholinesterase (PDB-4EY7) and β-amyloid protein (PDB-2LMN). In particular, 7 is considered as a most effective inhibitor predicted by its chemical stability in dipole-based environments (ground state − 467.26302 a.u.; dipole moment 11.598 Debye), inhibitory effectiveness (%$\overline{\mathrm{DS} }%$ − 13.6 kcal $ mol^{−1} $), polarized compatibility (polarizability 25.8 $ Å^{3} $; logP − 1.01), and brain penetrability (logBB − 0.244; logPS − 3.047). Besides, 3 is promising as a brain-penetrating agent (logBB − 0.257; logPS − 2.400). The results preliminarily suggest further experimental attempts to verify the pro-cognitive effects of l(−)-carnitine (7). | ||
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