Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F16%3A50004839" target="_blank" >RIV/62690094:18450/16:50004839 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1080/07391102.2015.1110832" target="_blank" >http://dx.doi.org/10.1080/07391102.2015.1110832</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/07391102.2015.1110832" target="_blank" >10.1080/07391102.2015.1110832</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis

Popis výsledku v původním jazyce

In the present work we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations and Poisson−Boltzmann surface area method (MM-PBSA), in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for 3 compounds that were further used to propose the structures of 6 new potential selective inhibitors for YpDHFR.

Název v anglickém jazyce

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis

Popis výsledku anglicky

In the present work we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations and Poisson−Boltzmann surface area method (MM-PBSA), in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for 3 compounds that were further used to propose the structures of 6 new potential selective inhibitors for YpDHFR.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10609 - Biochemical research methods

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

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

34

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

2184-2198

Kód UT WoS článku

000382970900009

EID výsledku v databázi Scopus

2-s2.0-84954182046