Computational Pipeline for Antimalarial Lead Discovery from Mangosteen Xanthones: ADMET Prediction, Molecular Docking, and MAIP-CHEMBL Screening

Joanne Theophilia Winata (Magister Program of the Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia)
Fitriana Nur Hanifah (Magister Program of the Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia)
Akhmad Kharis Nugroho (Department of Pharmaceutical Science, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia)

Journal of Food and Pharmaceutical Science
Vol 14, No 4 (2026): J.Food.Pharm.Sci

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.