Modeling heterocyclic hybrids as antimalarial agents

Hanine Hadni (Autor)

Buch | Softcover

116 Seiten

2025
Our Knowledge Publishing (Verlag)
978-620-8-94742-2 (ISBN)

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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.

Hanine Hadni received her PhD in Physical Chemistry in 2019 from the Faculty of Sciences Dhar El Mahraz, Sidi Mohammed Ben Abdellah University, Morocco. Systems Engineering, Modeling and Analysis Laboratory. His research activities focus on computer-aided drug design, data analysis.

Erscheinungsdatum	22.06.2025
Sprache	englisch
Maße	152 x 229 mm
Gewicht	163 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	activité antipaludique • antimalarial activity • DFT • DFT. • dihydrofolate reductase (DHFR) • Dihydrofolate Réductase (DHFR) • docking moléculaire • Molecular Docking • QSAR • Quinoline-triazine
ISBN-10	620-8-94742-1 / 6208947421
ISBN-13	978-620-8-94742-2 / 9786208947422
Zustand	Neuware