Search Results (688)

Juniperus communis is the juniper with the widest geographical distribution, owing to its high ecological valence. Nevertheless, there is only a limited number of studies of its phenotypic and molecular variability. In this study, we coupled leaf essential oil (EO) composition with molecular and environmental data to better understand this species’ distribution and variability in the central Balkans. EOs were obtained by simultaneous hydrodistillation and extraction, and analysed using GC coupled with MS and FID detectors. For molecular analysis, inter-simple sequence repeats (ISSR) using five primers were analysed. Three chemotypes were most abundant in the study area: sabinene, an intermediate chemotype, and α-pinene. Several additional chemotypes were also identified. In total, 118 compounds present above 0.05% were detected and identified. Monoterpene hydrocarbons dominated the EO composition (43.8–79.1%). Multivariate analyses showed separation of populations from north to south. ISSRs yielded 78 polymorphic bands. Three genetic pools could also be identified that roughly correspond to this distribution, though data is not completely congruent with chemophenetic. Results indicate high genetic diversity, with high gene flow between populations, but also certain differentiation of populations. Full article

Background/Objectives: Dendrobium officinale (D. officinale), an endangered ornamental and medicinal orchid, displays significant variability in its bioactive compounds depending on geographical and environmental factors. To decipher these influences, we investigated metabolic divergence across three cultivars (GN, LS, DX) cultivated in greenhouse and outdoor conditions using untargeted metabolomics. Methods: Metabolites extracted from stem and leaf tissues were analyzed via UHPLC-Q Exactive Orbitrap MS, and the raw data were processed using XCMS for peak alignment and quantification. Differentially abundant metabolites (DAMs) were identified by multivariate statistical analyses including PCA and OPLS-DA. Metabolic pathways were annotated using KEGG, HMDB, and LIPID Maps databases, with enrichment analysis and visualization performed via TBtools II and Hiplot. Results: Metabolite profiling and multivariate analysis revealed distinct chemotypes. The DX cultivar exhibited anthocyanin enrichment in its stems, correlating with a red pigmentation, while GN accumulated specific amino acid derivatives. Tissue-specific metabolic specialization was evident, with leaves displaying greater flavonoid diversity and stems prioritizing lipid and amino acid metabolism. Outdoor cultivation enhanced flavonoid biosynthesis, whereas greenhouse conditions favored alkaloid accumulation. Functional analysis identified both conserved pathways, like phenylpropanoid biosynthesis, and varietal-specific adaptations in amino acid and secondary metabolism. Notably, alkaloid levels declined sharply during plant defoliation. Conclusions: Our findings demonstrate that environmental factors and geographical origin synergistically shape the metabolic profiles of D. officinale. This provides a scientific basis for optimizing cultivation strategies—through targeted environmental adjustments and varietal selection—to enhance the yield of desired bioactive compounds. Full article

Generally, forest trees with medicinal value present diverse chemotypes considered key determinants of efficacy, safety, and commercial valuation. Such heterogeneity varies among tissues, genotypes, and seasons, and stress exposure. This review summarizes how regulatory controls and genome architecture affect the stability and synthesis of secondary metabolites in woody medicinally important taxa. Detailed haplotypic and chromosomal analyses have recently identified diverse and repeatable architectural drivers. Among these, LTR/transposon-mediated revamping, neofunctionalization, biosynthetic gene clusters, and tandem duplication play a special role in reshaping pathway capacity. The enzymatic regulation of these drivers translates this “capacity” into harvest-pertinent chemistry by employing conserved TF modules, hormone crosstalk, and emergent chromatin/epigenetic layers. Nevertheless, major parameters pertaining to the tissue-specific storage, transport, and compartmentalization of these chemotypes are contextualized with certain limitations. In this review, the integration of GWAS/eQTL/TWAS with multi-tissue is explained in addition to the replacement of a single reference with pangenome/haplotype frameworks, and explicit modeling of G × E further strengthen genotype-to-chemotype mapping. Therefore, in this review we summarize practical workflows for chemotype discovery utilizing staged validation models of heterologous reconstitution, isotope/spatial evidence, and chemistry. These findings were supported by data on saponins, alkaloids, iridoids, and defense response. Such an integration links mechanistic understanding to authentication, standardization, and sustainable utilization strategies in woody medicinal trees. Full article

Rhododendron adamsii Rehder, also known as sagan dali, is one of the most valued northern rhododendron species of Siberia and Mongolia as both a medicinal and food plant. Its flowers are traditionally used by indigenous communities in daily life to prepare teas that are attributed with medicinal properties in local traditional medicine. However, the lack of reliable data on the chemical composition and bioactivity of R. adamsii flowers has limited their broader application and underscores the need for comprehensive studies to verify their beneficial properties. The application of liquid chromatography–mass spectrometry enabled the identification of fifty-four compounds in sixteen samples of different origins, with flavonoids representing the dominant group and belonging to various aglycone types. Among the identified metabolites were dihydroflavonols of the taxifolin series; flavonols of the myricetin, quercetin, and kaempferol series; as well as several minor flavonoid and non-flavonoid compounds. Thirty-seven of these compounds are reported for the first time in this species. The total phenolic content in R. adamsii flowers can reach 155.82 mg/g, of which up to 147.54 mg/g are flavonoids. The analysis revealed variation in both the qualitative profile and quantitative levels of individual compounds among different populations, suggesting the presence of distinct R. adamsii chemotypes. The preparation of flower tea was associated with high rates of flavonoid transfer into the decoction, particularly when pulverized raw material was used compared with unground or hand-ground samples. This was reflected in the enhanced antioxidant activity of the decoctions, which was maximal for pulverized flowers in in vitro assays against artificial and natural free radicals, as well as in nitric oxide scavenging and Fe²⁺-chelating tests. These results suggest that R. adamsii flowers and their tea represent a new possible source of flavonoids and after additional clinical evidence may serve as valuable antioxidant ingredients for the development of functional foods. Full article

The structures predicted by AlphaFold can provide unprecedented opportunities for docking screens; however, experimentally validated examples of using the apo-form are limited. This study reports novel chemotype inhibitors targeting the leucine-rich repeat kinase 2 (LRRK2) kinase domain through a docking screen using one of the ensemble structures starting from the template deposited by AlphaFold2. The MODELLER software generated the ensemble. The conformer that showed the best early enrichment of true positives with the mixture of known ligands and their property-matched decoys was selected. The docking screen against approximately 1.3 million small molecules and enzyme-based assays with the LRRK2 kinase domain followed. We selected 17 molecules, excluding those similar to all known kinase inhibitors. Combined with analogs-by-catalog, ten new small molecules with Ki values below 15 μM were discovered, including one sub-μM inhibitor. To test selectivity, enzyme assays with a mutant and six additional kinases, including known off-targets of existing LRRK2 inhibitors, were performed using three inhibitors. The data suggest that the novelty in chemical structure may be insufficient for providing selectivity. Our approach is generally applicable to cases where information on known binders is available but experimental structure is not. Full article

The identity of oregano used as a medicinal plant and culinary spice remains controversial due to frequent confusion between Origanum vulgare L., native to the spontaneous flora of Romania (mainly subsp. vulgare), and chemically distinct oregano taxa commercially marketed under the generic name “oregano”, often associated with phenolic-rich chemotypes attributed to O. vulgare subsp. hirtum (Link) A.Terracc. The present study aimed to clarify the morphological and chemotaxonomic differences between wild Romanian populations of O. vulgare and commercially available oregano-type plant material, using authenticated O. vulgare subsp. hirtum as a comparative reference. Comparative botanical analysis was performed on wild and cultivated material, followed by thin-layer chromatography (TLC) screening and gas chromatography–mass spectrometry (GC–MS) analysis of essential oils obtained by hydrodistillation. Morphological examination revealed stable differences between wild O. vulgare subsp. vulgare and commercially sourced material in stem habit, leaf morphology, inflorescence structure, corolla coloration, and aroma. TLC screening showed the absence of phenolic derivatives in extracts from wild O. vulgare subsp. vulgare and authenticated O. vulgare subsp. hirtum, while intense thymol-related zones were detected exclusively in plants derived from commercial seeds labeled as O. vulgare. GC–MS analysis confirmed these findings, demonstrating the absence of phenolic monoterpenes in wild populations and their high abundance, particularly thymol and carvacrol, in commercial samples. These results highlight significant discrepancies between authentic wild oregano and commercially marketed plant material, emphasizing the need for rigorous botanical authentication in ethnobotanical, phytochemical, and pharmacological research. Full article

The chemotaxonomic classification of Cannabis sativa L. has historically relied on the Δ⁹-tetrahydrocannabinol (THC) to cannabidiol (CBD) ratio, yielding canonical chemotypes I, II, and III. However, this binary framework overlooks the chemical diversity contributed by the minor cannabinoids. High-performance liquid chromatography (HPLC) following the AOAC Official Method 2018.10 was employed to quantify nine cannabinoids (THCA, THC, CBDA, CBD, CBGA, CBG, CBC, CBDV, and CBN) across 36 commercially and medicinally relevant cannabis varieties. Quantitative profiling revealed substantial phytochemical heterogeneity, with total THC ranging from 0.41% to 15.64% and total CBD ranging from 0.09% to 12.32% (w/w). Unsupervised principal component analysis (PCA) demonstrated that the first two principal components explained 62.7% of the total variance. PC1 (37.6%) captured the THCA–CBDA polarity axis, while PC2 (25.1%) was dominated by minor cannabinoids (CBC; loading 0.417), CBGA (0.314), and CBG (0.258). Supervised partial least squares discriminant analysis (PLS-DA) using only the nine cannabinoid variables achieved 94.2% cross-validated accuracy and 100% test-set accuracy in predicting the chemotype class, with CBC identified as the third most discriminatory variable (variable importance in projection, VIP = 1.34). Hierarchical clustering resolved three principal clades and further subdivided THC-dominant accessions into CBC-enriched (Sour Diesel, Cinderella Jack) and CBGA-enriched (Mother Gorilla, Auto Lemon Kix) subclusters. A multivariate “metabolic coordinate” system based on PC1/PC2 scores is proposed as a quantitative and reproducible alternative to the traditional Type I/II/III and sativa/indica nomenclatures. This study introduces an empirically grounded framework for variety authentication, quality control, and enhanced precision breeding in the rapidly growing medicinal cannabis sector, for both human and veterinary applications. Full article

Amid the accelerating spread of antibiotic resistance, medicinal and aromatic plants stand out as powerful natural reservoirs of bioactive compounds, offering innovative prospects for next-generation antimicrobial therapies. To explore its therapeutic potential, this study evaluated the antimicrobial and antioxidant activities of Matricaria pubescens from Southeastern Morocco, supported by a thorough chemical profiling of its essential oils. The oils were obtained by steam distillation and analyzed using gas chromatography–mass spectrometry (GC–MS). The results revealed two distinct chemotypes, with isochrysanthemic ethyl ester (32.7%) as the dominant compound in chemotype EO1 and α-ocimene (19.62%) as the major constituent in chemotype EO2. Antioxidant activities were assessed using DPPH, ABTS, and reducing power assays, while antimicrobial activities were evaluated against bacteria, fungi, and yeasts using both disc diffusion and broth microdilution methods. Both oils exhibited notable antioxidant activities. Significant antimicrobial effects were observed, with Bacillus subtilis, Escherichia coli, and Staphylococcus aureus being the most sensitive strains, whereas Pseudomonas aeruginosa exhibited the highest resistance among all tested microorganisms, with the lowest MIC recorded for B. subtilis (0.612 mg/mL). These findings emphasize that M. pubescens could serve as a valuable source of biologically active compounds, particularly in the development of agents to combat microbial resistance, and further support its potential applications in pharmaceutical, cosmetic, and food industries. Full article

Ganoderma mushrooms produce bioactive metabolites with therapeutic potential, yet their tissue-level distribution is not well characterized. This study quantified triterpenoids, β-glucans, and phenolics across six anatomical sections of fruiting bodies from five wild Ganoderma species. Twenty-six triterpenoids were identified. Laccate species showed thicker context tissue enriched in ganoderic and lucidenic acids, resembling the chemotype of G. lucidum. Matte species displayed greater triterpenoid diversity, including elfvingic, applanoxidic, and ganoderenic analogues. Maximum contents reached 3.5% triterpenoids, 34.3% β-glucans, 20.8 mg TE·g⁻¹ (ABTS), 175.2 µmol Fe²⁺·g⁻¹ (FRAP), and 23.5 mg GAE·g⁻¹ phenolics. Triterpenoids and phenolics were highest in outer cap tissues, while β-glucans predominated in context layers. These patterns reflect functional tissue roles and developmental variation. The tissue distribution of metabolites in wild Ganoderma presented here identifies surface tissues as a major source of triterpenoids and phenolics, and internal tissues as a source of β-glucans. These traits represent selection targets for extraction and selective breeding to produce strains with thicker context tissue and higher triterpenoid and β-glucan yields. Full article

The genus Oncosiphon (Asteraceae), consisting of aromatic herbs, is indigenous to southern Africa. Oncosiphon species have been documented in Khoi-San ethnobotany as herbal remedies for typhoid fever, pneumonia, and as diuretics. Research on the biological properties and comprehensive phytochemical profiling of these important Oncosiphon species is currently limited. This study was therefore undertaken to address the knowledge void in chemical profiling, through the application of various analytical techniques to analyse the volatile and non-volatile constituents of three South African Oncosiphon species. The aerial parts of Oncosiphon suffruticosus (n = 28), O. grandiflorus (n = 16), and O. africanus (n = 4) were collected from various locations in the Western Cape Province of South Africa. The stems and leaves (SL) were separated from the flowers (F) and analysed as distinct samples. The methanol: chloroform (1:1, v/v) extracts were prepared and analysed using ultra–high–performance liquid chromatography quadrupole time-of-flight time–of–flight mass spectrometry (UHPLC–QToF–MS) and a semi–automated high–performance thin–layer chromatography (HPTLC) system. Multivariate data analysis was performed on the UHPLC–QToF–MS data to determine interspecies chemical variation. Two-dimensional (2D) gas chromatography (GCxGC–ToF–MS) was used to determine the headspace volatile profiles of the intact aerial parts. The results show that the non-volatile profiles of the Oncosiphon species are characterised by amino acids, phenolic acids, flavonoids, sesquiterpene lactones, and fatty acid derivatives. The HPTLC profiles of O. grandiflorus and O. africanus are chemically more closely related, and O. suffruticosus has a distinct profile, which is supported by the chemometrics results of the flowers. The major headspace volatile compounds in Oncosiphon flowers are α-pinene, α-ocimene, eucalyptol, o-cymene, and artemisia alcohol, whereas the stems and leaves mainly consist of α-ocimene, eucalyptol, and yomogi alcohol. Full article

Perilla frutescens(L.) Britt. (P. frutescens) is an important medicinal and aromatic plant, whose leaf color and chemotype strongly influence its medicinal quality and economic value. All the previously discovered perillene (PL)-type P. frutescens are double-sided green, and whether the PL-type trait is tightly linked with the green-leaf trait in genetics remains to be clarified. This study aimed to address this question and attempt to create purple-leaf PL-type germplasm through perillaldehyde (PA) × PL hybridization. Three parallel experiments were conducted using purple-leaf PA-type P. frutescens as male parents and green-leaf PL-type P. frutescens as female parents. Chemotypes were identified by gas chromatography (GC). Association analyses between leaf color and chemotype were performed in segregating F₂ populations. Genes involved in leaf color formation and PL biosynthesis were mapped onto the published Hoko-3 reference genome to provide genomic evidence for the genetic relationship between the two traits. All F₁ individuals were uniformly PA-type. The three F₂ populations exhibited distinct leaf color–chemotype association patterns: Z01 (n = 118) showed a strong association (Fisher’s exact p = 9.13 × 10⁻¹⁰; φ = 0.564), Z02 (n = 117) showed no detectable association (p = 0.9; φ = 0.012), and Z03 (n = 88) showed a moderate association (p = 0.00669; φ = 0.289). Importantly, purple-leaf PL-type recombinants were obtained in F₂ populations and stably maintained through subsequent generations (F₃–F₅), demonstrating that the PL-type trait is not tightly linked with the green-leaf trait in P. frutescens. Genomic mapping genes related to leaf color and PL biosynthesis are distributed across multiple chromosomes and usually present as multiple loci, which is consistent with the pattern of incomplete linkage. The PL-type trait is recessive and not genetically tightly linked to the green-leaf traits in P. frutescens. The successful creation of a purple-leaf PL-type germplasm breaks the historical phenotypic constraint and provides a novel material for further dissection of the molecular mechanisms regulating secondary metabolism and organ coloration in P. frutescens. Full article

Kratom (Mitragyna speciosa Korth.) has gained increasing global attention due to its traditional use, psychoactive properties, and emerging therapeutic potential; however, concerns regarding adulteration, substitution, and inconsistent quality of commercial products necessitate robust authentication strategies. This study aimed to integrate DNA barcoding and comprehensive chemical profiling to authenticate kratom variants and discriminate them from closely allied Mitragyna species for quality control and forensic applications. Nine DNA barcoding regions were analyzed, alongside chemical characterization using UHPLC, GC–MS, and LC–MS/QTOF. Among the tested loci, the internal transcribed spacer (ITS) and ITS2 regions exhibited the highest interspecific variation and effectively distinguished kratom from allied species. UHPLC and GC–MS analyses confirmed that mitragynine was exclusively detected in kratom variants, with Kan Khiao exhibiting the highest content (94.33 ± 0.14 mg/g) when quantified against the mitragynine standard using UHPLC analysis. LC–MS/QTOF profiling revealed an alkaloid-rich chemotype in kratom dominated by mitragynine and 7-hydroxymitragynine, whereas M. diversifolia, M. hirsuta, and M. rotundifolia showed distinct profiles enriched in phenolic acids and flavonoid glycosides. Multivariate analyses further identified procyanidin B1, datiscetin-3-O-rutinoside, mitragynine, and 7-hydroxymitragynine as key discriminatory markers. Overall, the combined molecular and chemical workflow provides a robust framework for kratom authentication, supporting regulatory monitoring, quality assurance, and forensic identification of kratom materials. Full article

The Asian citrus psyllid Diaphorina citri Kuwayama (Hemiptera: Liviidae) is the vector of the devastating citrus disease Huanglongbing, posing a significant threat to the global citrus industry and necessitating environmentally sound management strategies. This study aimed to evaluate Australian tea tree oil (TTO) and its primary constituents as potential botanical insecticides. Gas chromatography-mass spectrometry (GC-MS) was performed to analyze the chemical profile of commercial TTO, and behavioral effects on D. citri adults were assessed using a Y-tube olfactometer. Direct spray bioassays were conducted to determine contact toxicity. A total of 12 compounds were identified, with TTO being a Terpinen-4-ol chemotype, dominated by Terpinen-4-ol (40.62%), γ-Terpinene (21.46%), and α-Terpinene (10.45%). TTO demonstrated potent, concentration-dependent repellency, achieving 100% repellency at 10 g/L. In contrast, Terpinen-4-ol alone was attractive to psyllids at low concentrations, suggesting synergistic or masking effects within the complex oil blend. TTO and its major constituents also exhibited significant dose- and time-dependent contact toxicity. Although the 72 h LC₅₀ of TTO (19.18 g/L) indicates lower potency compared to conventional insecticides (0.59–1.23 g/L), its combined repellent and toxic properties make it a promising candidate for integrated pest management (IPM) programs aimed at controlling D. citri and mitigating insecticide resistance. Full article

Seasonal environmental conditions can modulate the chemical composition and biological activity of essential oils from medicinal plants. This study investigated the phytochemical profile, antioxidant potential, cytotoxic activity, and cytoprotective effects of Lippia alba essential oils collected during dry and rainy seasons. Gas chromatography analysis revealed that all samples preserved a citral chemotype. Principal Component Analysis (PCA) confirmed citral as the primary discriminant metabolite, while quantitative seasonal variations were mainly associated with minor oxygenated monoterpenes, particularly geraniol, carvone, and nerolidol. The essential oil obtained during the rainy season (A5T–RS) exhibited significantly higher antioxidant activity, as determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH), reducing power, total antioxidant capacity, and hydrogen peroxide scavenging assays. Intracellular reactive oxygen species (ROS) evaluation using the 2′,7′-dichlorodihydrofluorescein diacetate (DCFH-DA) method demonstrated that both oils reduced oxidative stress in murine fibroblasts—L929, with enhanced cytoprotective effects observed for A5T–RS. Cytotoxicity assays against non-tumor (murine fibroblast-NIH/3T3, L929, Chinese hamster ovary—CHO-K1) and tumor (human cervical carcinoma—HeLa, and human hepatocellular carcinoma—HepG2) cell lines revealed selective antiproliferative activity, with tumor cells displaying greater sensitivity, particularly to the rainy-season oil. These results demonstrate that seasonal metabolomic modulation enhances the biological performance of L. alba essential oil without altering its chemotypic identity, highlighting the importance of environmental factors in the development of bioactive plant-derived products. Full article

The aim of this study was to evaluate the phytochemical profile and neuroprotective potential of extracts from underground and aerial parts of two Carlina species: Carlina acaulis (CA) and Carlina vulgaris (CV). Metabolic profiling performed via UHPLC-UV-MS/MS revealed a distinct chemotaxonomic differentiation between the taxa. C. acaulis was defined as a “phenolic-acid” chemotype dominated by 5-O-caffeoylquinic acid (up to 32.11 mg/g in leaves), whereas C. vulgaris was characterized as a “flavonoid” chemotype, distinguished by a unique C-glycoside signature, including carlinoside and schaftoside. A significant aspect of scientific novelty is the first-ever identification of flavonolignans (e.g., salcolin A/B and tricin derivatives) in the roots of both species. In biological assays, the extracts demonstrated a multidirectional neuroprotective mechanism. Good antioxidant properties (DPPH, FRAP assays) were confirmed, particularly in CA leaves and CV inflorescences which revealed 61% of DPPH scavenging, along with the capacity to chelate Fe(II) ions (above 60% for CA inflorescence, CV leaves and CV root), a crucial mechanism in ferroptosis prevention. Furthermore, leaf extracts of both species exhibited effective inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) exceeding 50%, showing kinetic selectivity towards BChE inhibition. These results position Carlina species as a promising source of metabolites supporting the therapy of neurodegenerative diseases. Full article