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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10609 - Biochemical research methods

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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