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Modelowanie hybryd heterocyklicznych jako środków przeciwmalarycznych

Modelowanie hybryd heterocyklicznych jako środków przeciwmalarycznych

Hanine Hadni

119,76 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Química física
ISBN:
9786208947453
119,76 €
IVA incluido
Disponible

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Sobre IBD

Niniejsze badania koncentrują się na zastosowaniu metod QSAR i dokowania molekularnego do modelowania hybrydowych cząsteczek przeciwmalarycznych. Wielowymiarowe deskryptory molekularne (1D, 2D, 3D) zostały obliczone przy użyciu teorii funkcjonału gęstości (DFT) z funkcją hybrydową B3LYP i bazą 6-31G. Szczególną uwagę zwrócono na dokowanie molekularne reduktazy dihydrofolianowej (DHFR) Plasmodium falciparum, zarówno w postaci dzikiej, jak i zmutowanej. Badanie to umożliwiło nam wizualizację i zrozumienie, w jaki sposób farmakofory pochodnych chinoliny-triazyny oddziałują z białkiem DHFR. Zidentyfikowano krytyczne aminokwasy zaangażowane w oporność na leki, w szczególności te odpowiedzialne za zmniejszoną skuteczność inhibitorów, oferując perspektywy rozwoju nowych cząsteczek przeciwmalarycznych zdolnych do przezwyciężenia tej oporności.

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