A molecular modeling study of components of the ginger (Zingiber officinale) extract inside human butyrylcholinesterase: implications for Alzheimer disease
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F19%3A50016027" target="_blank" >RIV/62690094:18470/19:50016027 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/62690094:18470/20:50016027
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>
Alternativní jazyky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10608 - Biochemistry and molecular biology
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of biomolecular structure and dynamics
ISSN
0739-1102
e-ISSN
—
Svazek periodika
neuveden
Číslo periodika v rámci svazku
Jul
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
7
Strana od-do
1-7
Kód UT WoS článku
000477287500001
EID výsledku v databázi Scopus
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