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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

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

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of molecular structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1237

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

"Article number 130404"

Kód UT WoS článku

000646451900006

EID výsledku v databázi Scopus

2-s2.0-85104148985