Molecular Docking and in vivo Toxicity Evaluations of Jopan Nanoherbal (Clibadium surinamense L.) Leaves in a Zebrafish Model

Nanotechnological advancements have significantly increased the effectiveness of herbal remedies, particularly Jopan (Clibadium surinamense L.) leaves, which are recognised for their anti-inflammatory, antimicrobial, and antioxidant characteristics. This study aims to assess the toxicological potential of nanoherbal C. surinamense leaves via computational (molecular docking) and in vivo toxicity evaluations in a zebrafish model. ProTox-III was employed for the toxicity classifications; molecular docking simulations, using the CYP450 enzyme (PDB ID: 4R20); and in vivo zebrafish toxicity testing. Zebrafish were exposed to nanoherbal C. surinamense leaves at concentrations of 0, 12.5, 25, 50, 100, 200, 400, and 800 mg/L for 96 hours following OECD Guideline 203. The acute toxicity was evaluated by determining the LC50 value, while the toxic effects on the brain, liver, and intestinal tissues were assessed via histopathological analysis. An LC50 value of 516.87 mg/L was obtained, indicating low toxicity, while concentrations ≥200 mg/L caused dose-dependent toxic effects, including Purkinje cell degeneration, hepatocellular necrosis, and villus fragmentation. Molecular docking simulations revealed 2-undecanone 2,4-dinitrophenylhydrazone as the most active compound, exhibiting the strongest binding affinity (-7.4 kcal/mol) for CYP450. In conclusion, while nanoherbal C. surinamense leaves show therapeutic potential, their toxicity at higher concentrations necessitates further investigation to establish safe dosages; further, their long-term effects and pharmacokinetic properties should be explored to ensure their safety for medical applications.