ArticleJournal of computer-aided molecular design2021
In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatment.
Article in Journal of computer-aided molecular design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 11 citations in OpenAlex.
- A Critical Review of the Neuropharmacological Effects of Kratom: An Insight from the Functional Array of Identified Natural Compounds.Molecules (Basel, Switzerland) · 2023Review
- Affordable Portable Platform for Classic Photometry and Low-Cost Determination of Cholinesterase Activity.Biosensors · 2023Article
- Clinical Implications of Kratom (Current addiction reports · 2023Review
- Neurological disorders of COVID-19: insights to applications of natural products from plants and microorganisms.Archives of pharmacal research · 2022Review
- Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer's Disease.Current neuropharmacology · 2022Review
- Kratom Alkaloids: Interactions With Enzymes, Receptors, and Cellular Barriers.Frontiers in pharmacology · 2021Review
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
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Abstract
Acetylcholinesterase (AChE), one of the major therapeutic strategies for the treatment of Alzheimer's disease (AD) is to increase the acetylcholine (ACh) level in the brain by inhibiting the biological activity of AChE. In this present work, a set of alkaloids and flavonoids against AChE enzyme were screened by computational chemistry techniques. The docking results showed that among alkaloid compounds the oxindole alkaloid namely mitragynine oxidole B (MITOB) and the indole alkaloids namely mitragynine (MIT) exhibited a good binding affinity towards AChE. These two compounds were then studied by molecular dynamics (MD) simulations. The binding free energy calculation and ligand-protein binding pattern suggested that both alkaloids could interact with AChE very well. Since MIT is the main alkaloid constituent of Mytragyna speciose leaves, this compound was isolated from M. speciose leaves and tested for anti-AChE activity. As a result, the isolated MIT had an inhibitory activity with pIC
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