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All Journal Journal of Food and Pharmaceutical Science Journal of Food and Pharmaceutical Sciences
Joanne Theophilia Winata
Magister Program of the Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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Computational Pipeline for Antimalarial Lead Discovery from Mangosteen Xanthones: ADMET Prediction, Molecular Docking, and MAIP-CHEMBL Screening Joanne Theophilia Winata; Fitriana Nur Hanifah; Akhmad Kharis Nugroho
Journal of Food and Pharmaceutical Sciences Vol 14, No 4 (2026): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.26200

Abstract

Mangosteen (Garcinia mangostana) peel contains diverse xanthone derivatives with reported pharmacological activities, including antimalarial potential. This study employed a computational pipeline integrating pkCSM, molecular docking, and MAIP-CHEMBL to evaluate 33 xanthone compounds for drug-likeness, pharmacokinetics, toxicity, and antimalarial activity. pkCSM analysis revealed that most compounds met Lipinski’s Rule of Five and exhibited favorable ADMET profiles. Twelve compounds were selected for docking against Plasmodium falciparum lactate dehydrogenase (PfLDH), all demonstrating stronger binding affinity than the native ligand oxamate and antimalarial drug (chloroquine). Further screening using MAIP-CHEMBL identified compound 27 as a top-ranked candidate with high predicted antimalarial potency. These findings support the potential of mangosteen-derived xanthones as antimalarial leads and highlight the utility of integrated in silico approaches in early-stage drug discovery.
Computational Pipeline for Antimalarial Lead Discovery from Mangosteen Xanthones: ADMET Prediction, Molecular Docking, and MAIP-CHEMBL Screening Joanne Theophilia Winata; Fitriana Nur Hanifah; Akhmad Kharis Nugroho
Journal of Food and Pharmaceutical Sciences Vol 14, No 4 (2026): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.26200

Abstract

Mangosteen (Garcinia mangostana) peel contains diverse xanthone derivatives with reported pharmacological activities, including antimalarial potential. This study employed a computational pipeline integrating pkCSM, molecular docking, and MAIP-CHEMBL to evaluate 33 xanthone compounds for drug-likeness, pharmacokinetics, toxicity, and antimalarial activity. pkCSM analysis revealed that most compounds met Lipinski’s Rule of Five and exhibited favorable ADMET profiles. Twelve compounds were selected for docking against Plasmodium falciparum lactate dehydrogenase (PfLDH), all demonstrating stronger binding affinity than the native ligand oxamate and antimalarial drug (chloroquine). Further screening using MAIP-CHEMBL identified compound 27 as a top-ranked candidate with high predicted antimalarial potency. These findings support the potential of mangosteen-derived xanthones as antimalarial leads and highlight the utility of integrated in silico approaches in early-stage drug discovery.
Co-Authors Akhmad Kharis Nugroho Fitriana Nur Hanifah