Modeling heterocyclic hybrids as antimalarial agents Using QSAR and Molecular Docking Methods to Study Efficacy against the PF-DHFR Receptor
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- Englisch ausgewählt
Fr. 105.00
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Beschreibung
Produktdetails
Einband
Taschenbuch
Erscheinungsdatum
17.06.2025
Verlag
Our Knowledge PublishingSeitenzahl
116
Maße (L/B/H)
22/15/0.8 cm
Gewicht
191 g
Sprache
Englisch
ISBN
978-620-8-94742-2
This research focuses on the application of QSAR and molecular docking methods to model antimalarial hybrid molecules. Multidimensional molecular descriptors (1D, 2D, 3D) were calculated using density functional theory (DFT) with the hybrid function B3LYP and base 6-31G. Particular attention was paid to molecular docking with respect to Plasmodium falciparum dihydrofolate reductase (DHFR), in both its wild-type and mutant forms. This study enabled us to visualize and understand how the pharmacophores of quinoline-triazine derivatives interact with the DHFR protein. Critical amino acids involved in drug resistance were identified, including those responsible for reduced inhibitor efficacy, thus offering prospects for the development of new antimalarial molecules capable of overcoming this resistance.
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