In silico evaluation of phytocompounds as potential inhibitors of trypanosoma brucei
1 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
2 Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmaceutical Sciences, Chukwuemeka Odumegwu Ojukwu University Igbariam, Anambra State, Nigeria.
3 Department of Pharmacology and Therapeutics, Faculty of Basic Medical science, Delta State University, Delta State, Nigeria.
Research Article
Open Access Research Journal of Biology and Pharmacy, 2025, 15(02), 019-027.
Article DOI: 10.53022/oarjbp.2025.15.2.0052
Publication history:
Received on 26 October 2025; revised on 30 November 2025; accepted on 03 December 2025
Abstract:
Trypanosoma brucei, the causative agent of Human African Trypanosomiasis (HAT), remains a major public health concern in sub-Saharan Africa. Current chemotherapeutic options are limited by toxicity, increasing resistance, high cost, and complex administration, underscoring the urgent need for new therapeutic agents. This study employed an in-silico drug discovery approach to evaluate the inhibitory potential of phytochemicals against the validated T. brucei target enzyme Pteridine Reductase 1 (PTR1; PDB ID: 2X9G). The target protein and reference ligand (LYA) were processed using Chimera, PyMOL, AutoDockTools, Open Babel, and MGL Tools. A total of 6,500 phytochemicals were retrieved and screened using Lipinski’s Rule of Five and toxicity filters, yielding 1,793 compounds for docking analysis. Molecular docking was performed using AutoDock Vina, and binding interactions were analyzed with PyMOL. The reference ligand LYA exhibited a mean binding affinity of -8.0 kcal/mol, whereas twenty phytochemicals demonstrated superior binding energies ranging from -11.2 to -9.7 kcal/mol. Toonapubesin F showed the highest predicted affinity (-11.2 kcal/mol). All top-ranked compounds met drug-likeness criteria and showed no predicted toxicity. These findings highlight multiple phytochemical scaffolds with strong inhibitory potential against PTR1 and support their further investigation as promising leads for anti-trypanosomal drug development.
Keywords:
Trypanosoma brucei; Human African Trypanosomiasis; Phytochemicals; Molecular Docking; Pteridine Reductase 1; Binding Affinity
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