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Molecular docking a...
Molecular docking and simulation studies of a novel labdane type-diterpene from Moluccella aucheri Scheen (Syn. Otostegia aucheri) as human-AChE inhibitor
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- Doorandishan, Mina (author)
- Golestan Univ, Fac Sci, Dept Chem, Gorgan, Golestan, Iran.;Shiraz Univ Med Sci, Med & Nat Prod Chem Res Ctr, Shiraz, Iran.
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- Pirhadi, Somayeh (author)
- Shiraz Univ Med Sci, Med & Nat Prod Chem Res Ctr, Shiraz, Iran.
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- Swilam, Mahmoud M. (author)
- Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm 32512, Egypt.
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- Gholami, Morteza (author)
- Golestan Univ, Fac Sci, Dept Chem, Gorgan, Golestan, Iran.
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- Ebrahimi, Pouneh (author)
- Golestan Univ, Fac Sci, Dept Chem, Gorgan, Golestan, Iran.
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- El-Seedi, Hesham (author)
- Uppsala universitet,Farmakognosi,Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm 32512, Egypt.;Jiangsu Univ, Int Res Ctr Food Nutr & Safety, Zhenjiang 212013, Jiangsu, Peoples R China.
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- Jassbi, Amir Reza (author)
- Shiraz Univ Med Sci, Med & Nat Prod Chem Res Ctr, Shiraz, Iran.
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Golestan Univ, Fac Sci, Dept Chem, Gorgan, Golestan, Iran;Shiraz Univ Med Sci, Med & Nat Prod Chem Res Ctr, Shiraz, Iran. Shiraz Univ Med Sci, Med & Nat Prod Chem Res Ctr, Shiraz, Iran. (creator_code:org_t)
- Elsevier, 2021
- 2021
- English.
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In: Journal of Molecular Structure. - : Elsevier. - 0022-2860 .- 1872-8014. ; 1245
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- 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)
Keyword
- Labdane diterpenoid
- Protein-ligand docking
- Moluccella aucheri
- Acetylcholine esterase
Publication and Content Type
- ref (subject category)
- art (subject category)
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