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image of Semisynthesis of Lupane Derivatives, their In Vitro Evaluation Against Plasmodium falciparum FCR-3 Strain and an In Silico Study on PfATP6 Protein

Abstract

The escalating issue of malaria, including the parasite's resistance to the most effective antimalarial drugs, underscores the significance of discovering a novel antimalarial agent. Extensive research has been conducted on the phytochemicals, including triterpenoids, due to their efficacy in combating malaria. Therefore, in this study, we describe the semisynthesis and characterization of triterpenoids of lupane derivatives by simple modification at the C-3 position, including the evaluation of their efficacy, both against the FCR-3 strain and molecular docking simulations targeting the PfATP6 protein. As a result, the structural modification at the C-3 position with 2-furoyl moiety () shows a moderate activity with IC = 20.8 ± 0.7 μM, compared to its precursor lupeol (), which shows a weak activity with IC = 122.1 ± 0.3 μM (positive control chloroquine; IC = 15.0 ± 0.1 μM). Molecular docking demonstrated a good interaction between and the active site of PfATP6 protein, with a binding energy of - 8.0 ± 0.0 kcal mol-1. The 2-furoyl ring in shows the binding interaction with the Asn1039 residue hydrogen bonds. Therefore, compound is identified as a promising candidate as a lead compound for further antiplasmodial studies.

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2025-08-21
2025-11-06

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Semisynthesis of Lupane Derivatives, their In Vitro Evaluation Against Plasmodium falciparum FCR-3 Strain and an In Silico Study on PfATP6 Protein
Bentham Science Publishers ; https://doi.org/10.2174/0113852728380874250728074841
/content/journals/coc/10.2174/0113852728380874250728074841
/content/journals/coc/10.2174/0113852728380874250728074841
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  • Article Type:     Research Article
Keywords: Triterpenoids ; Plasmodium falciparum FCR-3 ; semisynthesis ; PfATP6 ; antiplasmodial ; molecular docking ; lupeol

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