An Integrated Network Pharmacology and Molecular Modelling Study of Phytoconstituents Targeting Malaria
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Abstract
Background: Malaria remains a major global health concern, requiring novel therapeutic approaches due to increasing drug resistance. Phytoconstituents offer promising alternatives due to their diverse bioactivities and potential synergy with existing antimalarials.
Method: This study evaluated the antimalarial potential of selected phytoconstituents through phytochemical identification, ADMET profiling, target identification, network analysis, enrichment studies, and molecular docking. Key compounds—Berberine, Curcumin, Quercetin, and Artemisinin—were analyzed for their interaction with essential Plasmodium proteins.
Results: Molecular docking revealed strong binding affinities: Artemisinin (-10.2 kcal/mol to PfATP6), Curcumin (-8.5 kcal/mol to PfDHFR-TS), Quercetin (-9.0 kcal/mol to Plasmepsin II), and Berberine (-8.8 kcal/mol to PfATP6). These interactions disrupt critical pathways, including hemoglobin degradation, calcium homeostasis, and nucleotide synthesis, essential for Plasmodium survival. Target identification highlighted inhibition of key enzymes such as Falcipain-2, PfATP6, and PfMDR1, crucial for parasite nutrient acquisition and drug resistance. Network analysis emphasized the therapeutic significance of these targets, while enrichment studies validated diverse mechanisms of action, suggesting potential synergy with conventional antimalarials.
Conclusion: Phytoconstituents exhibit promising antimalarial activity with favorable pharmacokinetic properties. Further preclinical and clinical studies are warranted to optimize formulations, assess safety, and enhance therapeutic efficacy in malaria treatment.
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