Ginger (Zingiber officinale) components as alternative for inhibition of the human dopamine receptor D2: a computational approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F22%3A50019158" target="_blank" >RIV/62690094:18470/22:50019158 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.tandfonline.com/doi/full/10.1080/08927022.2022.2045015" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/08927022.2022.2045015</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/08927022.2022.2045015" target="_blank" >10.1080/08927022.2022.2045015</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ginger (Zingiber officinale) components as alternative for inhibition of the human dopamine receptor D2: a computational approach

Popis výsledku v původním jazyce

Human dopamine receptor D2 (DRD2) is one of the molecular targets for the drug development against some neurological disorders playing a vital role in the dopamine equilibrium in the brain. Atypical drugs like Risperidone, used against schizophrenia, with proven efficacy in reducing the extra pyramidal symptoms of this disease, act as agonist inhibitors of DRD2. However, these drugs are not capable of curing schizophrenia, there is still room for the drug development against this disease. We investigated here the ability of 12 components of the Ginger (Zingiber officinale) extract, known since ancient times to be effective against various diseases including neurological ones, for their molecular interactions with the human DRD2 receptor. Among all the amino acids participating in the binding process, we found that Trp386 plays a vital role, since it fixes the ligands by pi-stacking while Asp114 binds them through a H-bond. This knowledge is important since it supports the traditional use of this plant in natural medicine and also serves as a starting point for the design of drugs derived from these natural components. © 2022 Informa UK Limited, trading as Taylor &amp; Francis Group.

Název v anglickém jazyce

Ginger (Zingiber officinale) components as alternative for inhibition of the human dopamine receptor D2: a computational approach

Popis výsledku anglicky

Human dopamine receptor D2 (DRD2) is one of the molecular targets for the drug development against some neurological disorders playing a vital role in the dopamine equilibrium in the brain. Atypical drugs like Risperidone, used against schizophrenia, with proven efficacy in reducing the extra pyramidal symptoms of this disease, act as agonist inhibitors of DRD2. However, these drugs are not capable of curing schizophrenia, there is still room for the drug development against this disease. We investigated here the ability of 12 components of the Ginger (Zingiber officinale) extract, known since ancient times to be effective against various diseases including neurological ones, for their molecular interactions with the human DRD2 receptor. Among all the amino acids participating in the binding process, we found that Trp386 plays a vital role, since it fixes the ligands by pi-stacking while Asp114 binds them through a H-bond. This knowledge is important since it supports the traditional use of this plant in natural medicine and also serves as a starting point for the design of drugs derived from these natural components. © 2022 Informa UK Limited, trading as Taylor &amp; Francis Group.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Molecular simulation

ISSN

0892-7022

e-ISSN

1029-0435

Svazek periodika

48

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

672-686

Kód UT WoS článku

000779527700001

EID výsledku v databázi Scopus

2-s2.0-85129205405