Antimalarial mechanism of action of compounds from zanthoxylum species : an in-silico study.
| dc.contributor.author | Mugwabi, Musa | |
| dc.date.accessioned | 2026-09-07T10:48:09Z | |
| dc.date.available | 2026-09-07T10:48:09Z | |
| dc.date.issued | 2026 | |
| dc.description | Undergraduate research report | |
| dc.description.abstract | Malaria remains a critical global health crisis exacerbated by emerging drug-resistant strains of Plasmodium falciparum. This study investigated the multi-target antimalarial mechanisms of phytochemicals derived from the genus Zanthoxylum using an integrated computational framework. A comprehensive database of 251 Zanthoxylum-derived compounds was constructed and subjected to Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) screening via SwissADME. Out of these, the majority of the small alkaloids exhibited favorable drug-likeness parameters with zero Lipinski rule violations. Ligand-based target prediction using SwissTargetPrediction identified 1,047 potential compound targets which were intersected with 108 malaria-associated disease genes from GeneCards, DisGeNET and OMIM yielding 22 high-confidence overlapping targets. Network topology analysis in Cytoscape revealed central immune-modulatory and pathogenesis hubs notably Tumor Necrosis Factor (TNF, degree = 18), Toll-like Receptor 4 (TLR4, degree = 15) and Intercellular Adhesion Molecule 1 (ICAM1, degree = 14). Molecular docking executed via AutoDock Vina within the PyRx interface validated strong binding interactions against prioritized targets. Indoleamine 2,3-Dioxygenase 1 (IDO1, PDB: 5ETW) demonstrated exceptional binding affinities with lead compound cpd_53 at –10.7 kcal/mol and cpd_3 at –10.5 kcal/mol, stabilized by continuous pi-pi stacking interactions with the core heme cofactor. ICAM1 (PDB: 1P53) displayed moderate binding, led by cpd_3 at –7.8 kcal/mol. These findings elucidate a multi-target mechanism spanning direct antiparasitic action, host immune modulation and infection blocking positioning Zanthoxylum alkaloids as excellent putative lead scaffolds for downstream in vitro validation. | |
| dc.description.sponsorship | Dr. Andima Moses ; Busitema University | |
| dc.identifier.citation | Mugwabi, M. (2026). Antimalarial mechanism of action of compounds from zanthoxylum species: an in-silico study. [Unpublished undergraduate research report]. Busitema University. | |
| dc.identifier.uri | https://bdears.busitema.ac.ug/handle/123456789/9380 | |
| dc.language.iso | en | |
| dc.publisher | Busitema University | |
| dc.title | Antimalarial mechanism of action of compounds from zanthoxylum species : an in-silico study. | |
| dc.type | Other |