Planta medica最新文献

{"title":"Complex Standard Formulation as an Example for Synergism and Improved Antibacterial Activity Against Uropathogenic Escherichia coli for Urinary Tract Infections.","authors":"Steffen Boertz, Madhubani Dey, Fabian Herrmann, Stefan Esch, Jandirk Sendker, Ulrich Dobrindt, Andreas Hensel","doi":"10.1055/a-2563-7503","DOIUrl":"10.1055/a-2563-7503","url":null,"abstract":"<p><p>For the treatment of urinary tract infections, mixtures of different herbal materials are frequently used within traditional clinical practice. A complex formulation, widely used in Germany for the preparation of aqueous extracts with <i>Betula</i> sp., <i>Agropyron repens, Solidago gigantea</i>, and <i>Ononis spinosa</i>, was infused as a mixture from all four components (combined extract). In addition, the four herbs were extracted separately, and the extracts were mixed subsequently (separate extract). None of the extracts influenced the proliferation of UPEC-UTI89 and the cell viability of T24 bladder cells. The combined extract significantly reduced the activity of type-1 fimbriae of UPEC CFT073. This effect was not observed for the mixture of the separately extracted herbs. Systematic investigation of the combined extract and binary mixtures by LC-MS and bioassays indicated that a series of malonylated dammarane triterpenes from <i>Betula</i> spp. leaves was extracted in the presence of <i>Solidago</i> sp. These dammaranes are responsible for the antiadhesive effect. The combined extract of <i>Betula</i> sp. and <i>Solidago gigantea</i> BSC, as well as a dammarane-enhanced fraction (DEF), showed significant antiadhesive effects in a 2D-adhesion assay, as well as in three-dimensional RT4- bladder cell spheroids. RT-qPCR of UTI89 incubated with DEF indicated downregulation of <i>fimC, fimD</i>, and <i>fimH</i> with impact on the chaperone-usher system and correct pili formation. Increased expression of the motility gene <i>fliC</i> indicates a switch from a static to a motile lifestyle. The S-fimbrial gene <i>sfaG</i> was significantly downregulated, but this did not result in phenotypic changes. Based on an improved extraction of birch leaf constituents, the data rationalize the importance of combinations of herbal drugs.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"419-429"},"PeriodicalIF":2.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143670335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Datura stramonium - A Dangerous Weed and Alternative Drug of Abuse: An Overview of Poisoning Cases in 21st Century.","authors":"Milica Aćimović","doi":"10.1055/a-2552-4434","DOIUrl":"10.1055/a-2552-4434","url":null,"abstract":"<p><p><i>Datura stramonium</i> is a well-known cosmopolitan weed known by several common names: thorn apple (due to the appearance of its fruits), Angel's trumpet (linked to its flowers), loco seed (referring to the hallucinogenic properties of its seeds), jimson weed (originating from the first recorded poisoning involving this plant), and apple of Peru (indicating the plant's origin). All parts of the plant contain the tropane alkaloids hyoscyamine, scopolamine, and atropine together with several minor alkaloids, which cause poisoning such as typical anticholinergic syndrome with neuropsychiatric effects. A review of 114 papers from various databases (Scopus, Web of Science, PubMed, and Google Scholar) revealed that poisoning incidents involving this plant have been relatively common from 2001 to 2024. The analysis indicated that all cases of poisoning from <i>D. stramonium</i> can be categorized into two main groups: accidental and misuse. Accidental poisonings are primarily linked to the contamination of other crops in the field, leading to mass poisoning of humans and animals. They can also result from misidentifying the plant as another edible species, children's curiosity, and self-medication. On the other hand, misuse is typically associated with recreational drug use, suicide attempts, criminal activities, and magico-religious practices. To prevent poisoning from this plant, it is essential to eliminate the weed from fields, yards, gardens, and other disturbed areas. Additionally, it is important to educate the general public about the plant's appearance and the dangers associated with its consumption, particularly in the context of self-medication and recreational drug use.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"353-370"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143630831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Possibility and Potenzial Intervention Targets of Saffron Extract in the Treatment of Atopic Dermatitis: A Review.","authors":"Huiyang Shi, Xuan Liu, Peiyi Zhao, Wei Huang, Hebin Wang, Heying Jin, Junyou Zhu, Jianwu Wang, Tianjiao Li","doi":"10.1055/a-2538-5769","DOIUrl":"10.1055/a-2538-5769","url":null,"abstract":"<p><p>Atopic dermatitis (AD) is a chronic, recurrent inflammatory skin disorder characterized by dry skin, eczema-like lesions, and severe itching. The multifaceted etiology of AD, which is not yet fully understood, includes genetic predispositions, immune dysfunctions(such as an impaired skin barrier and abnormal immune regulation), imbalances in the skin microbiota, and environmental factors, among others. In the field of AD treatment, the combination of traditional Chinese medicine and modern medicine is becoming an emerging trend. Given the potenzial side effects and reduced efficacy of conventional therapeutic drugs, Chinese herbal medicines offer patients new treatment options because of their unique efficacy and low toxicity. Some saffron extracts derived from saffron and gardenia, such as crocin, crocetin, and safranal, have shown promising potenzial in the treatment of AD. These natural ingredients not only possess anti-inflammatory and immunomodulatory properties similar to those of traditional Chinese medicines but also demonstrate excellent effects in promoting the repair of damaged skin barriers. Therefore, this article reviews the therapeutic potenzial of saffron extract in the treatment of AD, with a special focus on its mechanisms and potenzial interventions, while emphasizing the importance of herbal medicines as alternatives to traditional treatments, providing AD patients with safer and more effective treatment options.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"338-352"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143414963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Curcumin: Epigenetic Modulation and Tumor Immunity in Antitumor Therapy.","authors":"Xin Wan, Dong Wang","doi":"10.1055/a-2499-1140","DOIUrl":"10.1055/a-2499-1140","url":null,"abstract":"<p><p>Curcumin (turmeric) is the main ingredient of the Chinese herbal turmeric rhizome, used to treat tumors, diabetes, inflammation, neurodegenerative diseases, cardiovascular diseases, metabolic syndrome, and liver diseases. The antitumor effects of curcumin have received even more attention. One of the main mechanisms of the antitumor effects includes inhibition of tumor invasion and migration, induction of tumor cell apoptosis, and inhibition of various cell signaling pathways. It has been found that the antitumor biological activity of curcumin in the body is associated with epigenetic mechanisms. That also implies that curcumin may act as a potential epigenetic modulator to influence the development of tumor diseases. The immune system plays an essential role in the development of tumorigenesis. Tumor immunotherapy is currently one of the most promising research directions in the field of tumor therapy. Curcumin has been found to have significant regulatory effects on tumor immunity and is expected to be a novel adjuvant for tumor immunity. This paper summarizes the antitumor effects of curcumin from four aspects: molecular and epigenetic mechanisms of curcumin against a tumor, mechanisms of curcumin modulation of tumor immunotherapy, reversal of chemotherapy resistance, and a novel drug delivery system of curcumin, which provide new directions for the development of new antitumor drugs.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"320-337"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142847396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pseudopeptides of Marine Vibrio spp. from Taiwan and Their Combined Treatment Effects with Commercial Antibiotics.","authors":"Mao-Xuan Hong, Bo-Wei Wang, Li-Hua Lo, Gamaralalage Eranga Dilshan Jayalath, Wei-Tsen Lin, Yu-Liang Yang, Sung-Pin Tseng, Yen-Hsu Chen, Wan-Chi Tsai, Wei-Chieh Cheng, Chih-Chuang Liaw","doi":"10.1055/a-2536-8292","DOIUrl":"10.1055/a-2536-8292","url":null,"abstract":"<p><p><i>Vibrio</i> strains, identified by 16S rDNA, were isolated from the marine environment surrounding Taiwan, revealing diverse bioactive effects, such as iron-chelating and antimicrobial activities. Notably, the hierarchical clustering dendrogram of mass spectrum profiles of the <i>Vibrio</i> strains using matrix-assisted laser desorption ionization time-of-flight, in contrast to the phylogenetic tree based on 16S rDNA sequencing analysis, exhibited a strong correlation with their observed bioactivities. Within this set, global natural products social molecular network analysis by LC-HRMS/MS highlighted that three strains, <i>Vibrio tubiashii</i> DJW05 - 1, <i>Vibrio japonicus</i> DJW05 - 8, and <i>Vibrio fortis</i> DJW21 - 4, shared similar bioactive pseudopeptides in the same cluster. Subsequent chromatographical isolation and purification yielded an unprecedented unsaturated diketopiperazine, (<i>Z</i>)-3-(2-methylpropylidene)-2,3-dihydropyrrolo[1,2-<i>a</i>]pyrazine-1,4-dione (1: ), along with a series of diketopiperazines, and a potential new annotated pseudopeptide (2: ), as well as three pseudopeptides, including andrimid (10: ), moiramide B (11: ), and moiramide C (12: ), and several alkaloids from <i>V. tubiashii</i> DJW05 - 1. Further investigation into the combined applications of the major antimicrobial compound and commercial antibiotics revealed that andrimid (10: ) displayed significant inhibitory effects against gram-positive <i>Staphylococcus aureus</i>, and gram-negative <i>Escherichia coli, Salmonella typhimurium</i>, and <i>Acinetobacter baumannii</i>, but not <i>Pseudomonas aeruginosa</i>. Nevertheless, the potential for synergistic and additive effects of andrimid (10: ) with certain antibiotics remains, presenting valuable prospects for medicinal applications.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"371-381"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143399574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Monotherapy or Combination Therapy of Oleanolic Acid? From Therapeutic Significance and Drug Delivery to Clinical Studies: A Comprehensive Review.","authors":"Md Adil Shaharyar, Tanmoy Banerjee, Monalisha Sengupta, Rudranil Bhowmik, Arnab Sarkar, Pallab Mandal, Sami I Alzarea, Nilanjan Ghosh, Jamal Akhtar, Imran Kazmi, Sanmoy Karmakar","doi":"10.1055/a-2510-9958","DOIUrl":"10.1055/a-2510-9958","url":null,"abstract":"<p><p>Oleanolic acid is a pentacyclic triterpenoid molecule widely distributed throughout medicinal plants. This naturally occurring oleanolic acid has attracted considerable interest due to its wide range of pharmacological characteristics, notably its cytotoxic effects on various human cancer cell lines, making it a potential candidate for extensive therapeutic uses. <i>In vivo</i> studies have shown that oleanolic acid possesses hepatoprotective, cardioprotective, anti-inflammatory, and antimicrobial properties. The inherent obstacles of oleanolic acid, such as low permeability, limited bioavailability, and poor water solubility, have restricted its therapeutic applicability. However, recent developments in drug delivery techniques have given oleanolic acid an additional advantage by overcoming issues with its solubility, stability, and bioavailability. This review briefly summarises the signalling pathways involved in the pharmacological activities of oleanolic acid as a monotherapy and in combination with other drugs. The review devotes a substantial portion to explaining the formulation developments, emphasising nanotechnology as a key factor in the improvement of the therapeutic potential of oleanolic acid. Several investigated novel formulations have been discussed, including liposomes, nanoemulsions, phospholipids, and polymeric nanoparticles, emerging synergistically as an efficient delivery of oleanolic acid and several other drugs. Based on our literature evaluation, it can be inferred that combination therapy had a more favourable outcome than using oleanolic acid alone in <i>in vivo</i> trials, primarily due to its synergistic effects. However, it is essential to note that this finding was inconsistent across all investigations. The combination of oleanolic acid with other drugs has not yet been considered for clinical trials. However, it is interesting that neither therapy has obtained approval from the U. S. Food and Drug Administration.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"306-319"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142953079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Anti-inflammatory Potential of Plants of Genus Rhus: Decrease in Inflammatory Mediators In Vitro and In Vivo - a Systematic Review.","authors":"Alejandra Jazmín Rodríguez-Castillo, César Pacheco-Tena, Rubén Cuevas-Martínez, Blanca Estela Sánchez-Ramírez, Susana Aideé González-Chávez","doi":"10.1055/a-2535-1655","DOIUrl":"10.1055/a-2535-1655","url":null,"abstract":"<p><p>Plants from the <i>Rhus</i> genus are renowned for their medicinal properties, including anti-inflammatory effects; however, the mechanisms underlying these effects remain poorly understood. This systematic review, conducted following PRISMA guidelines, evaluated the anti-inflammatory effects of <i>Rhus</i> plants and explored their potential pharmacological mechanisms. A total of 35 articles were included, with the majority demonstrating a low-risk bias, as assessed using the SYRCLE tool. <i>Rhus verniciflua, Rhus chinensis, Rhus coriaria, Rhus succedanea, Rhus tripartite, Rhus crenata</i>, and <i>Rhus trilobata</i> were analyzed in the reviewed articles. <i>In vitro</i> studies consistently demonstrated the ability of <i>Rhus</i> plants to reduce key inflammatory mediators such as TNF-<i>α</i>, IL-1<i>β</i>, and IL-6. <i>In vivo</i> studies confirmed these effects in murine models of inflammation, with doses mostly of 400 and 800 mg/kg body weight, with no reports of toxicity. Fifty-four distinct inflammatory mediators were assessed <i>in vivo</i>; no pattern of mediators was identified that could elucidate the anti-inflammatory mechanisms of the action of <i>Rhus</i> in acute or chronic inflammation. The clinical trial reported anti-inflammatory effects in humans at 1000 mg/kg for 6 weeks. The review data on the <i>Rhus</i>-mediated reduction in inflammatory mediators were integrated and visualized using the Reactome bioinformatics database, which suggested that the mechanism of action of <i>Rhus</i> involves the inhibition of inflammasome signaling. These findings support the potential of <i>Rhus</i> plants as a basis for developing anti-inflammatory therapies. Further research is needed to optimize dosage regimens and fully explore their pharmacological applications.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"238-258"},"PeriodicalIF":2.1,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143586495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Galactomannan and Vicilin from Fenugreek Seeds (Trigonella foenum-graecum) Impair Early Pathogen-Host Interaction of Campylobacter jejuni with Intestinal Cells via JlpA.","authors":"Leon Kemper, Fabian Herrmann, Simone König, Franco H Falcone, Andreas Hensel","doi":"10.1055/a-2536-8392","DOIUrl":"10.1055/a-2536-8392","url":null,"abstract":"<p><p><i>Campylobacter jejuni</i> is the leading cause of severe enteritis worldwide. Identification of natural products against <i>C. jejuni</i> that inhibit early-stage host-pathogen interactions is a promising strategy, particularly by blocking bacterial adhesion to and invasion into the host cells. This should help to reduce the bacterial load in vector animals. From the seeds of <i>Trigonella foenum-graecum</i>, an aqueous extract (fenugreek high molecular fraction) of high-molecular compounds (polysaccharides, proteins) was obtained. The polysaccharide was characterized as galactomannan (1,4-mannose backbone, substituted at <i>O</i>-6 with single galactose residues and galactose oligosaccharide chains). The protein part consisted of 50 kDa vicilin as the main compound. The fenugreek high molecular fraction did not influence proliferation of <i>C. jejuni</i> and viability of Caco-2 cells (1 - 1000 µg/mL). The fenugreek high molecular fraction reduced bacterial adhesion to Caco-2 significantly (500 - 1000 µg/mL), which was due to an interaction with the bacterial adhesin JlpA, preventing the interaction of this outer membrane protein to its ligand HSP90<i>α</i> (IC₅₀ = 23.4 µg/mL). Bacterial invasion was reduced significantly. Both polysaccharides as well as vicilin contribute to the observed antiadhesive effect. As vicilin-like proteins are widely found in plants from the Fabaceae family, a vicilin-enriched protein preparation from <i>Pisum sativum</i> was investigated for antiadhesive activity. These findings suggest that fenugreek seeds or vicilin-rich plant extracts could be used to develop novel strategies to control <i>C. jejuni</i> infections in food-producing animals, ultimately helping to decrease the prevalence of campylobacteriosis in humans.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"293-301"},"PeriodicalIF":2.1,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143391503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Real-World Data to Document the Use of Herbal Medicinal Products in Children - Report of a Workshop in Krakow.","authors":"Nico Symma, Andreas Hensel, Bernd Roether, Barbara Steinhoff, Rudolf Bauer","doi":"10.1055/a-2523-3856","DOIUrl":"10.1055/a-2523-3856","url":null,"abstract":"<p><p>The workshop \"Real-world data to document the use of phytopharmaceuticals in children\" was organized by the GA Foundation Plants for Health in collaboration with multiple international scientific societies on July 14, 2024, during the International Congress on Natural Products Research in Kraków, Poland. The event focused on leveraging real-world data and real-world evidence to support the use of herbal medicinal products (syn. phytopharmaceuticals) in pediatric care. The workshop aimed to discuss the current state and future approaches for utilizing real-world data/real-world evidence in expanding the use of herbal medicinal products in children and adolescents. Therefore, the workshop highlighted the unmet needs and challenges in documenting the effectiveness and safety of herbal medicinal products in children and emphasized the coordinated exchange and collaboration among academia, industry, and regulatory authorities. After an e-symposium in May 2022 with more than 300 participants and an in-person workshop on this topic in Bonn in June 2023, this workshop in Krakow was the third event of its kind hosted by the Foundation Plants for Health. Participants concluded that interdisciplinary collaboration is highly needed to establish qualified methods of data collection and assessment of real-world data, e.g., establishing requirements to incorporate nonprescription herbal medicinal products into electronic patient records and registries that can be accessed by all stakeholders.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"167-172"},"PeriodicalIF":2.1,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143399577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of Lipophilicity and Blood Partitioning of Pyrrolizidine Alkaloids and Their N-Oxides In Vitro and In Silico for Toxicokinetic Modeling.","authors":"Anja Lehmann, Manuel Haas, Julian Taenzer, Gerd Hamscher, Charlotte Kloft, Anja These, Christoph Hethey","doi":"10.1055/a-2523-3987","DOIUrl":"10.1055/a-2523-3987","url":null,"abstract":"<p><p>Lipophilicity and blood partitioning are important determinants for predicting toxicokinetics using physiologically-based toxicokinetic modeling. In this study, the logarithm of the <i>n</i>-octanol : water partition coefficient and the blood-to-plasma concentration ratio were, for the first time, experimentally determined for the pyrrolizidine alkaloids intermedine, lasiocarpine, monocrotaline, retrorsine, and their <i>N</i>-oxides. Validated <i>in vitro</i> assays for determination of the n-octanol : water partition coefficient (miniaturized shake-flask method) and the blood-to-plasma conentration ratio (LC-MS/MS-based depletion assay) were compared to an ensemble of <i>in silico</i> models. The experimentally determined octanol : water partition coefficient indicates a higher affinity of pyrrolizidine alkaloids and their <i>N</i>-oxides to the aqueous compared to the organic phase. Depending on the method, <i>in silico</i> determined n-octanol : water partition coefficients overpredicted the experimental values by ≥ 1 log unit for three out of four pyrrolizidine alkaloids (SPARC), four out of six (CLOGP), five out of eight (KowWIN), and three out of eight (S+log<i>P</i>) pyrrolizidine alkaloids and their N-oxides. The blood-to-plasma concentration ratio obtained <i>in vitro</i> suggested a low binding affinity of pyrrolizidine alkaloids and their <i>N</i>-oxides towards red blood cells. For all eight pyrrolizidine alkaloids and their N-oxides, <i>in silico</i> predicted blood-to-plasma ratios deviated from experimental values by less than 50%. In conclusion, for physiologically-based toxicokinetic modeling of pyrrolizidine alkaloids and their <i>N</i>-oxides, the experimental octanol : water partition coefficient should be preferred, while the blood-to-plasma concentration ratio predicted by the acid/base classification model is a suitable surrogate for experimental data.</p>","PeriodicalId":20127,"journal":{"name":"Planta medica","volume":" ","pages":"274-282"},"PeriodicalIF":2.1,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12021451/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143029261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}