UNVEILING THE INTERACTION OF ANDROGRAPHOLIDE WITH CATALASE: A COMBINED COMPUTATIONAL AND EXPERIMENTAL STUDY
DOI:
https://doi.org/10.22159/ijap.2026v18i3.58100Keywords:
Andrographolide, Catalase, Malaria, Molecular docking, Molecular dynamicsAbstract
Objective: This study investigated the effect of andrographolide, alone and in combination with artesunate, on hepatic catalase expression in a murine malaria model and evaluated its molecular interaction with catalase using computational approaches.
Methods: Molecular docking and molecular dynamics simulations have been performed to assess interactions between andrographolide, its derivatives, phase I and II metabolites with human erythrocyte catalase (PDB ID: 1DGF). In vivo experiments used Mus musculusBalb/C infected with Plasmodium berghei ANKA (PbA) and treated with artesunate (2.4 mg/kg), andrographolide (50 mg/kg), and their combination. Hepatic catalase expression was quantified by immunohistochemistry and ImageJ-based analysis. Statistical analysis was performed using one-way ANOVA followed by Tukey’s post-hoc test, with a significance level set at p < 0.05.
Results: Docking revealed strong binding of andrographolide metabolites to catalase (binding energy range −6.4 to −9.9 kcal/mol), exceeding that of artemisinin (−7.1 kcal/mol). Molecular dynamics showed stable complexes, with andrographolide inducing adaptive conformational changes. In vivo, catalase expression was significantly elevated in infected untreated mice but was reduced in treated groups. Notably, combination therapy reduced catalase expression to levels statistically indistinguishable from uninfected controls.
Conclusion: Andrographolide and its metabolites strongly interact with catalase in silico and modulate hepatic catalase expression in vivo, supporting its role as an adjuvant antioxidant strategy in malaria.
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