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, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.

• MeSH
• antagonisté kyseliny listové chemie   MeSH
• dihydrofolátreduktasa chemie   MeSH
• katalytická doména MeSH
• ligandy MeSH
• molekulární konformace MeSH
• racionální návrh léčiv * MeSH
• simulace molekulární dynamiky * MeSH
• simulace molekulového dockingu * MeSH
• vazba proteinů MeSH
• vazebná místa MeSH
• vodíková vazba MeSH
• Yersinia pestis enzymologie   MeSH
• Publikační typ
• časopisecké články MeSH