In silico studies of semi-synthetic benzo[a]phenazines as inhibitors of dihydrofolate reductase from Plasmodium falciparum

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018013" target="_blank" >RIV/62690094:18470/21:50018013 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0022286021005378?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0022286021005378?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2021.130404" target="_blank" >10.1016/j.molstruc.2021.130404</a>

Result language
angličtina
Original language name
In silico studies of semi-synthetic benzo[a]phenazines as inhibitors of dihydrofolate reductase from Plasmodium falciparum
Original language description
An in silico study including molecular docking, molecular dynamics simulations and MM-PBSA calculations was performed to investigate if 7 benzo[a]phenazines previously evaluated against malaria parasites, would be able to bind to the DHFR domain of the bifunctional enzyme Dihydrofolate Reductase-Thymidylate Synthase of P. falciparum (PfDHFR-TS). The results showed that all ligands were able to form stable complexes inside the DHFR active site of PfDHFR-TS, similarly to the pyrimethamine analogue, and DHFR inhibitor, BT1. It was also shown that these ligands can be employed as precursors in the computer aided drug design of new antimalarial PfDHFR-TS inhibitors. © 2021
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
10403 - Physical chemistry

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

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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