In Silico Exploration of the Safety Profile of Bioactive Compounds Extracted from Prickly Pear Cladodes (Opuntia ficus-indica): Toward Therapeutic Applications

Year 2025, Volume: 8 Issue: 1, 1 - 12, 01.07.2025

Benghanem Soumia , Chenafa Hadjer Berrabah Ammaria Benahmed Isam Aouad Ismail

Abstract

Opuntia ficus-indica, commonly known as prickly pear, is a medicinal plant rich in bioactive compounds such as flavonoids and alkaloids, which have attracted growing interest due to their therapeutic potential. This study evaluates, using in silico approaches, the physicochemical properties, bioavailability, and toxicity of major compounds extracted from prickly pear cladodes. Molecular modeling tools such as SwissADME, Protox II, and Molinspiration were employed to predict their pharmacological profiles.
The results indicate good aqueous solubility, favorable membrane permeability, and low acute toxicity for most bioactive substances, supporting the traditional use of this plant part by certain populations. Additionally, predicted interactions with relevant biological targets, particularly GSK-3β, involved in various pathologies such as diabetes, inflammation, cancer, and neurodegenerative diseases, suggest promising therapeutic potential.
In particular, isoquercitrin, through its deglycosylated metabolite quercetin, emerged as a potential GSK-3β inhibitor in silico, making it a promising candidate for drug development. These findings highlight the importance of in silico assessments during the early stages of drug development, paving the way for future experimental investigations.

Keywords

Opuntia ficus-indica, Cladodes, Safety, Bioactivity, Quercetin, GSK-3β, In Silico.

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