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Molecular Docking and ADMET Profiling of Bioactive Compounds from Ricinodendron heudelotii Seeds as Potential Antimalarial Agents Targeting PfGST (1OKT)

1 Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia
2 Program Study of Pharmacy, Faculty of Health, Institut Teknologi dan Kesehatan Sumatera Utara, Padangsidimpuan, Indonesia
3 Program Study of Information System, Faculty of Technology, Institut Teknologi dan Kesehatan Sumatera Utara, Padangsidimpuan, Indonesia
4 Department of Scientific Research, Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yakaterinburg, Russia
5 Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India
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Abstract

Malaria remains a major global health problem, particularly in tropical regions, and increasing resistance of Plasmodium falciparum to antimalarial drugs necessitates the discovery of new therapeutic candidates. This study aimed to identify potential PfGST inhibitors among 26 compounds from R.heudelotii seeds and evaluate their druglikeness and pharmacokinetic profiles. Molecular docking against PfGST (PDB ID: 1OKT) was performed using Molecular Operating Environment (MOE) 2022.02, followed by ADMET prediction using pkCSM. All compounds showed negative binding energies, indicating favorable interactions with PfGST. The primary candidate was selected by considering binding affinity, RMSD, Lipinski’s Rule of Five, pharmacokinetic properties, and toxicity.5-hydroxy-1-isopropyl-6,6-dimethyl-5-phenyl-piperidin-2-one showed a binding energy of ‒9.5780 kcal/mol and an RMSD of 1.2172  Å. The compounds complied with Lipinski’s criteria and was predicted to have no Ames toxicity or hepatotoxicity, indicating a more balanced druglike profile. Therefore, this compound was identified as the most promising candidate for further investigation as a potential PfGST targeted antimalarial agent. These findings support the use of an integrated docking and ADMET approach to prioritize natural compunds before experimental antimalarial evaluation in vitro.

References

1
Siqueira-Neto, J. L. et al. Antimalarial drug discovery: progress and approaches. (2023). Nature Reviews Drug Discovery 22, 807–826
2
[2] Asiamah, I., Obiri, S. A., Tamekloe, W., Armah, F. A. & Borquaye, L. S. (2023). Applications of molecular docking in natural products-based drug discovery. Scientific African 20, 1–8
3
[3] Imieje, V. & Amafili, L. (2025) GC-MS Profiling, In Vitro Antimalarial, and Antimicrobial activity of Ricinodendron heudelotii Seed Extracts.Sciences of Phytochemistry 4, 1–8
4
[4] Sarma, M. et al. (2023).Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparum. Journal of Biomolecular Structure and Dynamics 41, 12808–12824
5
[5] Al-Malki, E. S. (2024). Exploring the Infectious Drug Target Glutathione S‐Transferase in Plasmodium falciparum with the Inhibitory Potential of Azadirachta indica Phytocompounds. Advances in Public Health, 2024(1), 8486021.
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How to Cite

1.
Molecular Docking and ADMET Profiling of Bioactive Compounds from Ricinodendron heudelotii Seeds as Potential Antimalarial Agents Targeting PfGST (1OKT). EKSAKTA [Internet]. 2026 Oct. 29 [cited 2026 Oct. 29];27(05):989-1001. Available from: https://eksakta.ppj.unp.ac.id/index.php/eksakta/article/view/723

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