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

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

  • 3 Biotech. 2023 Sep;13(9):292. doi: 10.1007/s13205-023-03714-9.
Nguyen Minh Thai 1,  Ton That Huu Dat 2,  Nguyen Thi Thanh Hai 3,  Thanh Q Bui 3,  Nguyen Vinh Phu 4,  Phan Tu Quy 5,  Nguyen Thanh Triet 6,  Duy Toan Pham 7,  Van De Tran 8,  Nguyen Thi Ai Nhung 3
Affiliations

Affiliations

  • 1 Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • 2 Mientrung Institute for Scientific Research, Vietnam National Museum of Nature, Vietnam Academy of Science and Technology (VAST), Hue, 530000 Vietnam.
  • 3 Department of Chemistry, University of Sciences, Hue University, Hue, 530000 Vietnam.
  • 4 Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, 530000 Vietnam.
  • 5 Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000 Vietnam.
  • 6 Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 70000 Vietnam.
  • 7 Department of Chemistry, College of Natural Sciences, Can Tho University, Campus II, 3/2 Street, Can Tho, 900000 Vietnam.
  • 8 Department of Health Organization and Management, Can Tho University of Medicine and Pharmacy, 179 Nguyen Van Cu, Can Tho, 900000 Vietnam.
PMID: 37547918 DOI: 10.1007/s13205-023-03714-9
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 (IC50 = 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 Å3; 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).

Supplementary information: The online version contains supplementary material available at 10.1007/s13205-023-03714-9.

Keywords

ADMET; Anti-Alzheimer; Cordyceps militaris; Density functional theory; Molecular docking simulation; QSARIS.

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