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June 20, 2026Discover Chemistry.Open Access

In-silico evaluation of novel quercetin derivatives targeting Plasmodium falciparum dihydrofolate reductase for antimalarial activity

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Authors

MSMansita SahaKDKrishna Jyoti DekaSNSabnam Nargis

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Overview

In-silico evaluation identifies novel quercetin derivatives targeting malaria, suggesting therapeutic advances.

Key Points

  • This research aims to identify effective quercetin derivatives that can inhibit Plasmodium falciparum dihydrofolate reductase as potential antimalarial agents.
  • Designed 84 quercetin-derived ligands and screened them in silico.
  • Performed molecular docking using AutoDock and verified stability through molecular dynamics simulations.
  • Assessed pharmacokinetic and toxicity profiles using SwissADME and Protox 3.0.
  • Identified 35 compounds with higher binding affinities than reference drugs, with b.II achieving the best binding energy at −9.8 kcal/mol.
  • Molecular dynamics showed stable interactions for ligand b.II compared to pyrimethamine.
  • ADME analysis indicated favorable properties for most candidates, predicting low toxicity risks.

Cite This Study

Saha et al. (2026) studied this question.

synapsesocial.com/papers/6a3632d2db0793dc1a53944fhttps://doi.org/10.1007/s44371-026-00799-y
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Also Consider

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  1. 1Antiplasmodial Potential of Quercetin and Its Derivatives: Molecular Docking, Synthesis and In Vivo Studies2025
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  4. 4Rational design of novel 2-aminopyrido[3,4-d]pyrimidin-4-one derivatives as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors using 3D QSAR, docking, molecular dynamics simulation approaches2026 · 1 citations
  5. 5Repurposing FDA‐approved drugs to target malaria through inhibition of dihydrofolate reductase in the folate biosynthesis pathway: A prospective approach2024 · 4 citations