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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/62690094:18470/19:50016027

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of biomolecular structure and dynamics

ISSN

0739-1102

e-ISSN

—

Svazek periodika

38

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

2809-2815

Kód UT WoS článku

000477287500001

EID výsledku v databázi Scopus

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