Molecular docking and simulation studies of a novel labdane type-diterpene from Moluccella aucheri Scheen (Syn. Otostegia aucheri) as human-AChE inhibitor

• Moluccella aucheri Scheen belongs to Lamiaceae family and is native to Iran and Pakistan. Different chromatographic and spectroscopic analyses of a dichloromethane extract of M. aucheri's aerial parts led to the isolation of five phytochemicals. They include an undescribed labdane typediterpene; 6 beta-acetoxy-9 alpha-hydroxy-7-oxa-labd-13-ene-15, 16-olide or moluccelactone (1), and four known compounds: stigmasterol and beta-sitosterol (2, 3), 5-hydroxy-7, 4'-dimethoxyflavone (4) and genkwanin (5). Their chemical structures were determined by spectroscopic data. As a best result, these compounds are firstly reported in this genus and plant. The alpha-glucosidase and acetylcholine esterase (AChE) inhibitory activity of 1 were evaluated by the protein-ligand docking and molecular dynamics studies. Compound 1 exhibited strong binding affinities towards the active site residues of human-AChE (hAChE) enzyme, while it was not potent against alpha-glucosidase enzyme. In conclusion, compound 1 is suggested as a potential natural inhibitor of hAChE enzyme in vitro and in vivo tests. (C) 2021 Elsevier B.V. All rights reserved.

Ämnesord

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

NATURVETENSKAP  -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)

NATURAL SCIENCES  -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)

Nyckelord

Labdane diterpenoid

Protein-ligand docking

Moluccella aucheri

Acetylcholine esterase

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