UHPLC-MS/MS-guided profiling and bioactivity screening of Papaver apokrinomenon extracts: Insights into alkaloid- and...

Papaver species are widely known for their remarkable ability to produce a diverse array of secondary metabolites, notably alkaloids. Among them, P. apokrinomenon stands out as a significant species, yet its chemical profile and biological activities remain unexplored. To address this, extracts using ethyl acetate, ethanol, and a 70/30 ethanol-water mixture were generated through methods such as Homogenizer-assisted extraction (HAE), Maceration (MAC), and Ultrasound-assisted extraction (UAE). Various in vitro assays, namely DPPH, ABTS, FRAP, CUPRAC, PBD, and metal chelation tests, were utilized for assessing the antioxidant capabilities of these extracts. Furthermore, the extracts of P. apokrinomenon were analyzed for their inhibitory effects on enzymes like cholinesterases (AChE, BChE), tyrosinase, and those involved in diabetes (α-amylase and α-glucosidase). UHPLC-MS/MS analysis detected several alkaloids, including salsolinol, salutaridinol, norcoclaurine, and salutaridine, within the extracts. Findings indicated that the extracts from both 70 % ethanol and ethanol (extracted via MAC and UAE) demonstrated superior radical scavenging, reduction potential, and overall antioxidant function. Moreover, all extraction methods yielded 70 % ethanol and ethanol extracts that showed strong enzyme inhibitory activities across the board. Supporting in silico analyses, such as structure-based docking against AChE, BChE, α-amylase, and α-glucosidase, complemented by 100 ns MD simulations and MM/GBSA calculations, indicated favorable binding energies for pivotal alkaloids against each enzyme, aligning qualitatively with the in vitro enzyme inhibition. These findings propose that P. apokrinomenon could be promising for traditional medicine use and hold potential for development into natural health products, targeting various pharmaceutical-related therapies.