Comparative metabolomics reveal intraspecies variability in bioactive compounds of different cultivars of pomegranate fruit (Punica granatum L.) and their waste by-products.

BACKGROUND: The different parts of pomegranate fruit are considered a powerful mixture of bioactive compounds yet the peels and pulps of the fruits are usually discarded and considered as industrial waste. In this work, ultra-performance liquid chromatography coupled with triple quadrupole mass spectrometry (UPLC-QqQ-MS) was utilized for metabolomics analysis of different parts (peel, pulp, seed and juice) of pomegranate fruit cultivars to verify possible variations among the fruits and their waste products as potential sources of functional constituents. RESULTS: Orthogonal projection to latent structure-discriminant analysis (OPLS-DA) coefficient-plot showed enrichment of phenolic compounds such as punicalagin and ellagic acid derivatives in pulp samples while seeds class was enriched in phlorizin, catechin and quercetin, juice class showed abundance of naringenin and pelargonidin-3-pentoside while peels were enriched in anthocyanins and flavonoids including cyanidin diglycoside, quercetin and luteolin glycosides. Although the juice samples of almost all tested cultivars showed remarkable cytotoxic activity, the pulp samples, particularly the Manfalouti cultivar, exhibited the most potent [half maximal inhibitory concentration (IC50 ) = 2.367 ± 0.14 µg/mL in MCF-7, IC50  = 3.854 ± 0.23 µg/mL in Hep-G2 cell lines]. OPLS models were constructed for determination of cytotoxicity-associated metabolites among where the coefficients plots revealed tannins; granatin A, ellagic acid derivatives, punicalagin α and ß, in addition to anthocyanins and phenolic compounds; cyanidin diglycoside, quercetin, phlorizin, 3-O-caffeoylquinic acid, naringenin and liquiritin were more pertinent with cytotoxicity of the different parts of pomegranate fruit. CONCLUSION: The results obtained allow for the full utilization of the resources of pomegranate fruit and its industrial waste as sources of bioactive compounds. © 2022 Society of Chemical Industry.

Comprehensive metabolomics and chemometrics unravel potential anti-diabetic metabolites of pumpkin (Cucurbita pepo L.) fruits through UPLC-QqQ-MS and GC-MS analyses.

This comprehensive study explores the phytoconstituents of different parts of pumpkin (Cucurbita pepo) including flesh, peel, seeds, pumpkin juice, and pumpkin seed oil. Utilizing advanced analytical techniques including UPLC-QqQ-MS and GC-TSQ-MS combined with multivariate statistical analysis, 94 distinct chromatographic peaks from various chemical classes were annotated. Predominant classes included phenolic acids, flavonoids, cucurbitacins, amino acids, triterpenoids, fatty acids, sterols, carotenoids, and other compounds. For more comprehensive chemical profiling of the tested samples, fractionation of the different parts of the fruit was attempted through successive solvent extraction. The unsaponifiable part of the oils, analyzed by GC, showed that the phytosterols, namely ß-sitosterol, and stigmasterol are in the majority. All pumpkin extracts showed significant inhibition of carbohydrase enzymes and glucose uptake promotion by cells. Pumpkin flesh butanol fraction exhibited potent α-glucosidase inhibition, while pumpkin defatted seed methylene chloride fraction showed strong α-amylase inhibition. Additionally, pumpkin seed oil and defatted seed petroleum ether fraction demonstrated high glucose uptake activity. Bioactive metabolites including vaccenic acid, sinapic acid, kuguacin G, luteolin hexoside, delta-7-avenasterol, cucurbitosides and others were unveiled through OPLS multivariate models elucidating the anti-diabetic potential of pumpkin. These findings support the use of pumpkin as a functional food, offering insights into its mechanisms of action in diabetes management.

Fingerprint profile and efficacy-associated markers of Nigella sativa oil for geographical origin determination using targeted and untargeted HPTLC-multivariate analysis.

Efficacy directed-fingerprint analysis of high-performance thin layer chromatography is proposed to set up fingerprint activity relationship modeling for precise discrimination of chemical and effective consistency of Nigella sativa oils from different geographical origins. A whole of 27 samples of N. sativa oils from three geographical area (Egypt, Ethiopia and Syria) were collected and their antimicrobial, cytotoxic, anti-inflammatory and analgesic activities were measured. The results revealed that there was significant difference in the biological activities of the oils collected. The fingerprints of the samples had been established by high performance thin layer chromatography, subsequently the data had been utilized for the discrimination of the samples geographical origin. The loading plots of HPTLC-Principal Component Analysis (PCA) had been used to discover the crucial marker ingredients for classification. Furthermore, targeted chemical fingerprints had been established by HPTLC, and discriminant analyses were calculated depending on five common characteristic peaks. The chosen markers were quantified by validated HPTLC methods, and then the quantitative data as well as the oils bioactive properties were subjected to partial least squares regression (PLSR) analyses. Thymoquinone and free fatty acids (FFA) were revealed as potential markers to distinguish the chemical consistency and efficacy of the oils from the three different geographical origins. The suggested technique provides an applicable integrated strategy to screen for efficacy-associated markers for discrimination of N. sativa oils from distinctive geographical origins exploiting HPTLC fingerprint activity relationship modeling.