A molecular modeling study of components of the ginger (Zingiber officinale) extract inside human butyrylcholinesterase: implications for Alzheimer disease

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F20%3A50016027" target="_blank" >RIV/62690094:18470/20:50016027 - isvavai.cz</a>

Alternative codes found

RIV/62690094:18470/19:50016027

Result on the web

<a href="https://www.tandfonline.com/doi/abs/10.1080/07391102.2019.1644198?journalCode=tbsd20" target="_blank" >https://www.tandfonline.com/doi/abs/10.1080/07391102.2019.1644198?journalCode=tbsd20</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/07391102.2019.1644198" target="_blank" >10.1080/07391102.2019.1644198</a>

Result language

angličtina

Original language name

A molecular modeling study of components of the ginger (Zingiber officinale) extract inside human butyrylcholinesterase: implications for Alzheimer disease

Original language description

We have reported before some docking, molecular dynamic simulations and mmpbsa studies of the interactions of four components from the ginger (Zingiber officinale) extracts with human acetylcholinesterase (HssAChE), former described as potential leads for the drug design against Alzheimer disease (AD). Here we moved forward on this study by performing the same theoretical studies, inside human butyrilcholinesterase (HssBChE), for two among the compounds studied before plus two other components of the ginger (Zingiber officinale) extracts, also pointed in literature as potential cholinesterase inhibitors. Our findings points to two compounds: (E)-1,7- bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one and 5-[(2S,4R,6R)-4-hydroxy-6-[2-(4- methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol, as promising new BChE inhibitors (BChEI) that could be as effective as the known AChE inhibitor (AChEI) donepenzil (DNP). Besides, (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one showed to be promising as AChEI/BChEI. As before we also mapped the binding of the studied compounds on the different binding pockets inside HssBChE and established the preferred interactions to be favored in the design of new and more efficient inhibitors.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of biomolecular structure and dynamics

ISSN

0739-1102

e-ISSN

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Volume of the periodical

38

Issue of the periodical within the volume

9

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

2809-2815

UT code for WoS article

000477287500001

EID of the result in the Scopus database

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