<i>Papaver rhoeas</i> L. fruits: optimized extraction, phytochemical profiling, <i>in vitro</i> bioactivities, <i>in silico</i> ADMET and molecular docking analysis

Abstract

Papaver rhoeas L. (P. rhoeas) is a medicinal plant traditionally used in Morocco; however, the bioactive potential of its fruits remains insufficiently investigated. This study aimed to characterize the phytochemical composition of P. rhoeas fruits and to evaluate their antioxidant and antimicrobial activities by combining in vitro and in silico approaches, with a comparative assessment of maceration and microwave-assisted extraction (MAE). Total phenolic and flavonoid contents were determined, phenolic compounds were identified by HPLC-DAD, and antioxidant and antimicrobial activities were assessed using standard in vitro assays. In silico analyses were performed to predict pharmacokinetic properties, toxicity, and molecular interactions of the identified phenolic compounds with selected biological targets. Overall, MAE enhanced extraction efficiency and bioactivity compared to maceration, yielding extracts richer in phenolic compounds and exhibiting stronger antioxidant and antibacterial effects, particularly against Gram-negative bacteria. No antifungal activity was detected. In silico results supported favorable pharmacokinetic profiles, low predicted toxicity, and relevant target-binding affinities of the major phenolics. These findings highlight P. rhoeas fruits as a promising natural source of antioxidant and antibacterial agents and emphasize the relevance of MAE for their valorization in pharmaceutical, food, and agro-industrial applications.