Identification of potential inhibitors against Alzheimer-related proteins in Cordyceps militaris ethanol extract: experimental evidence and computational analyses.

Autor: Thai NM; Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam., Dat TTH; Mientrung Institute for Scientific Research, Vietnam National Museum of Nature, Vietnam Academy of Science and Technology (VAST), Hue, 530000 Vietnam., Hai NTT; Department of Chemistry, University of Sciences, Hue University, Hue, 530000 Vietnam., Bui TQ; Department of Chemistry, University of Sciences, Hue University, Hue, 530000 Vietnam., Phu NV; Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, 530000 Vietnam., Quy PT; Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000 Vietnam., Triet NT; Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 70000 Vietnam., Pham DT; Department of Chemistry, College of Natural Sciences, Can Tho University, Campus II, 3/2 Street, Can Tho, 900000 Vietnam., De Tran V; Department of Health Organization and Management, Can Tho University of Medicine and Pharmacy, 179 Nguyen Van Cu, Can Tho, 900000 Vietnam., Nhung NTA; Department of Chemistry, University of Sciences, Hue University, Hue, 530000 Vietnam.
Jazyk: angličtina
Zdroj: 3 Biotech [3 Biotech] 2023 Sep; Vol. 13 (9), pp. 292. Date of Electronic Publication: 2023 Aug 04.
DOI: 10.1007/s13205-023-03714-9
Abstrakt: 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 ( DS ¯ - 13.6 kcal mol -1 ), polarized compatibility (polarizability 25.8 Å 3 ; log P - 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 ).
Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-023-03714-9.
Competing Interests: Conflict of interestThe authors declare no conflict of interest.
(© 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.)
Databáze: MEDLINE
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