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Planta Med 2023; 89: 1024-1025
DOI: 10.1055/a-2124-3260
Georg Thieme Verlag KG Rüdigerstraße 14, 70469 Stuttgart, Germany
Artikel in Thieme eJournals:
Inhaltsverzeichnis Volltext
Planta Med 2023; 89: 1024-10252023-09-01T08:06:36+01:00
Issue No: Vol. 89, No. 11 (2023)
- Review: The Chemistry, Toxicity and Antibacterial Activity of Curcumin and
Its Analogues-
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Authors: Denison; Hannah J., Schwikkard, Sianne L., Khoder, Mouhamad, Kelly, Alison F.
Abstract: Antimicrobial resistance is a global challenge that is already exacting a heavy price both in terms of human health and financial cost. Novel ways of approaching this crisis include the investigation of natural products. Curcumin is the major constituent in turmeric, and it is commonly used in the preparation of Asian cuisine. In addition, it possesses a wide range of pharmacological properties. This review provides a detailed account of curcumin and its analoguesʼ antibacterial activity against both gram-positive and gram-negative isolates, including its potential mechanism(s) of action and the safety and toxicity in human and animal models. We also highlight the key challenges in terms of solubility/bioavailability associated with the use of curcumin and include research on how these challenges have been overcome.
Citation: Planta Med ; : -
PubDate: 2023-09-28T10:41:47+01:00
DOI: 10.1055/a-2157-8913
- Exploring Immune Modulatory Effects of Cyclotide-Enriched Viola tricolor
Preparations-
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Authors: Retzl; Bernhard, Zimmermann-Klemd, Amy Marisa, Winker, Moritz, Nicolay, Sven, Gründemann, Carsten, Gruber, Christian W.
Abstract: Viola tricolor is a medicinal plant with documented application as an anti-inflammatory herb. The standard of care for the treatment of inflammatory bowel disease is immunosuppressive therapeutics or biologics, which often have undesired effects. We explored V. tricolor herbal preparations that are rich in an emerging class of phytochemicals with drug-like properties, so-called cyclotides. As an alternative to existing inflammatory bowel disease medications, cyclotides have immunomodulatory properties, and their intrinsic stability allows for application in the gastrointestinal tract, for instance, via oral administration. We optimized the isolation procedure to improve the yield of cyclotides and compared the cellular effects of violet-derived organic solvent-extracts, aqueous preparations, and an isolated cyclotide from this plant on primary human T lymphocytes and macrophages, i.e., cells that are crucial for the initiation and progression of inflammatory bowel disease. The hot water herbal decoctions have a stronger immunosuppressive activity towards proliferation, interferon-γ, and interleukin-21 secretion of primary human T cells than a DCM/MeOH cyclotide-enriched extract, and the isolated cyclotide kalata S appears as one of the active components responsible for the observed effects. This effect was increased by a longer boiling duration. In contrast, the DCM/MeOH cyclotide-enriched extract was more effective in reducing the levels of cytokines interleukin-6, interleukin-12, interleukin-23, tumor necrosis factor-α, and C – X-C motif chemokine ligand 10, secreted by human monocyte-derived macrophages. Defined cyclotide preparations of V. tricolor have promising pharmacological effects in modulating immune cell responses at the cytokine levels. This is important towards understanding the role of cyclotide-containing herbal drug preparations for future applications in immune disorders, such as inflammatory bowel disease.
Citation: Planta Med ; : -
PubDate: 2023-09-25T10:29:03+01:00
DOI: 10.1055/a-2173-8627
- Bioassay-Guided Fractionation and Biological Activity of Cardenolides from
Streptocaulon juventas-
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Authors: Xu; Yunhui, Xu, Jian, Zhu, Wanfang, Yan, Yanling, Jiang, Xueyang, Xie, Zijian, Feng, Feng, Zhang, Jie
Abstract: The discovery that Na/K-ATPase acts as a signal transducer led us to investigate the structural diversity of cardiotonic steroids and study their ligand effects. By applying Na/K-ATPase activity assay-guided fractionation, we isolated a total of 20 cardiotonic steroids from Streptocaulon juventas, including an undescribed juventasoside B (10) and 19 known cardiotonic steroids. Their structures have been elucidated. Using our platform of purified Na/K-ATPase and an LLC-PK1 cell model, we found that 10, at a concentration that induces less than 10% Na/K-ATPase inhibition, can stimulate the Na/K-ATPase/Src receptor complex and selectively activate downstream pathways, ultimately altering prostate cancer cell growth. By assessing the ligand effect of the isolated cardiotonic steroids, we found that the regulation of cell viability by the isolated cardiotonic steroids was not associated with their inhibitory potencies against Na/K-ATPase activity but reflected their ligand-binding affinity to the Na/K-ATPase receptor. Based on this discovery, we identified a unique active cardiotonic steroid, digitoxigenin (1), and verified that it can protect LLC-PK1 cells from hypoxic injury, implicating its potential use in ischemia/reperfusion injury and inducing collagen synthesis in primary human dermal fibroblast cells, and implicating that compound 2 is the molecular basis of the wound healing activity of S. juventas.
Citation: Planta Med ; : -
PubDate: 2023-09-14T11:09:43+01:00
DOI: 10.1055/a-2114-5371
- Impact of Phylogenetically Diverse Bacterial Endophytes of Bergenia
pacumbis on Bergenin Production in the Plant Cell Suspension Cultures-
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Authors: Wawrosch; Christoph, Oberhofer, Martina, Steinbrecher, Stefan, Zotchev, Sergey B.
Abstract: Plant in vitro cultures are potential sources for secondary metabolites. However, low productivity is often a major drawback for industrial application. Elicitation is an important strategy to improve product formation in vitro. In this context, endophytes are of special interest as biotic elicitors due to their possible interaction with the metabolism of the host plant. A total of 128 bacterial endophytes were isolated from the medicinal plant Bergenia pacumbis and taxonomically classified using 16S rRNA gene sequencing. Five strains belonging to different genera were grown in lysogeny broth and tryptic soy broth medium and cells as well as spent media were used as elicitors in cell suspension cultures of B. pacumbis. Production of the main bioactive compound bergenin was enhanced 3-fold (964 µg/g) after treatment with cells of Moraxella sp. or spent tryptic soy broth medium of Micrococcus sp. These results indicate that elicitation of plant cell suspension cultures with endophytic bacteria is a promising strategy for enhancing the production of desired plant metabolites.
Citation: Planta Med ; : -
PubDate: 2023-09-06T07:18:44+01:00
DOI: 10.1055/a-2162-4018
- Phytochemical Analysis of Nothapodytes tomentosa and Distribution and
Content of Camptothecin and its Analogues in Four Plants-
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Authors: Li; Junheng, Chen, Yin, Wu, Lei, Tuo, Xiaotao, Wang, Li, Zhou, Guanglian, Huang, Sheng-Xiong, Xiong, Wei, Huang, Jian-Ping
Abstract: Camptothecin (CPT) and its derivatives have attracted worldwide attention because of their notable anticancer activity. However, the growing demand for CPT in the global pharmaceutical industry has caused a severe shortage of CPT-producing plant resources. In this study, phytochemical analysis of Nothapodytes tomentosa results in the isolation and identification of CPT (13) and 16 analogues (1 – 12, 14 – 17), including a new (1) and five known (9, 10, 12, 15, and 17) CPT analogues with an open E-ring. In view of the potential anticancer activity of CPT analogues with an open E-ring, the fragmentation pathways and mass spectra profiles of these six CPT analogues (1, 9, 10, 12, 15, and 17) are investigated, providing a reference for the rapid detection of these compounds in other plants. Furthermore, based on the fragmentation patterns of CPT (13) and known analogues (2 – 8, 11, 14, 16, 18 – 26), the distribution and content of these compounds in different tissues of N. tomentosa, N. nimmoniana, Camptotheca acuminata, and Ophiorrhiza japonica are further studied. Our findings not only provide an alternative plant resource for further expanding the development and utilization of CPT and its analogues, but also lay a foundation for improving the utilization of known CPT-producing plant resources.
Citation: Planta Med ; : -
PubDate: 2023-07-28T09:18:19+01:00
DOI: 10.1055/a-2072-2177
- Anthelmintic Activities of Extract and Ellagitannins from Phyllanthus
urinaria against Caenorhabditis elegans and Zoonotic or Animal Parasitic
Nematodes-
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Authors: Jato; Jonathan, Waindok, Patrick, Ngnodandi, François Ngnodandi Belga François, Orman, Emmanuel, Agyare, Christian, Bekoe, Emelia Oppong, Strube, Christina, Hensel, Andreas, Liebau, Eva, Spiegler, Verena
Abstract: The aerial parts of Phyllanthus urinaria are used in traditional medicine in West Africa against helminthiasis, but their anthelmintic potential has not been evaluated until now. Within the current study, a hydroacetonic extract (AWE) and fractions and isolated ellagitannins from P. urinaria were, therefore, tested in vitro against Caenorhabditis elegans and the larvae of the animal parasites Toxocara canis, Ascaris suum, Ancylostoma caninum, and Trichuris suis. Compounds 1 – 13, mainly representing ellagitannins, were isolated using different chromatographic methods, and their structures were elucidated by HR-MS and 1H/13C-NMR. AWE exerted concentration-dependent lethal effects (LC50 of 2.6 mg/mL) against C. elegans and inhibited larval migration of all animal parasites tested (T. suis L1 IC50 24.3 µg/mL, A. suum L3 IC50 35.7 µg/mL, A. caninum L3 IC50 112.8 µg/mL, T. canis L3 IC50 1513.2 µg/mL). The anthelmintic activity of AWE was mainly related to the polar, tannin-containing fractions. Geraniin 1, the major ellagitannin in the extract, showed the strongest anthelmintic activity in general (IC50 between 0.6 and 804 µM, depending on parasite species) and was the only compound active against A. caninum (IC50 of 35.0 µM). Furosin 9 was least active despite structural similarities to 1. Among the parasites tested, Trichuris suis L1 larvae turned out to be most sensitive with IC50 of 0.6, 6.4, 4.0, 4.8, and 2.6 µM for geraniin 1, repandusinic acid A 3, punicafolin 8, furosin 9, and phyllanthusiin A 10, respectively.
Citation: Planta Med ; : -
PubDate: 2023-07-17T16:12:29+01:00
DOI: 10.1055/a-2117-9426
- 1-Methoxyerythrabyssin II Induces Autophagy in Leukemia Cells via
PI3K/Akt/mTOR Pathways-
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Authors: Fang; Bo, Kim, Soeun, Kim, Yebon, Qiu, Yinda, Lee, Chang-Min, Lai, Yinshuang, Liu, Zhiguo, Wang, Kun, Cho, Namki
Abstract: Leukemia, despite currently being one of the most lethal cancers worldwide, still lacks a focused treatment. The purpose of the present investigation was to evaluate the pharmacological effect of 1-methoxyerythrabyssin II, a pterocarpan identified in the roots of Lespedeza bicolor, on leukemic cells and to explore its underlying mechanism using a network pharmacology strategy. 1-Methoxyerythrabyssin II showed an antiproliferative effect in a concentration-dependent manner and exhibited a higher potency in human acute leukemia T cells (Jurkat). The G1 phase arrest induced by 1-methoxyerythrabyssin II was confirmed using a cell cycle assay, and the downregulation of CDK2 and cyclin D1 was observed using an immunoblot assay. Moreover, 1-methoxyerythrabyssin II-treated cells exhibited higher expression levels of LC3B, Atg-7, and Beclin 1 in addition to an enhanced fluorescence intensity in monodansylcadaverine staining, indicating autophagy induction by 1-methoxyerythrabyssin II. Furthermore, network pharmacology and molecular docking analyses revealed that the PI3K/Akt/mTOR pathway is a potential target of 1-methoxyerythrabyssin II in leukemic cells. In vitro assays further demonstrated that 1-methoxyerythrabyssin II promoted autophagy and suppressed cell proliferation by inhibiting the PI3K/Akt/mTOR pathway in leukemic cells. This discovery will contribute to the development of novel therapeutics and prophylactics against leukemia.
Citation: Planta Med ; : -
PubDate: 2023-07-17T16:12:27+01:00
DOI: 10.1055/a-2114-0980
- Vanilla pompona Leaves and Stems as New Sources of Bioactive Compounds:
The Therapeutic Potential for Skin Senescence-
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Authors: Wang; Duanyang, Amen, Yhiya, Elsbaey, Marwa, Nagata, Maki, Matsumoto, Masako, Wang, Dongmei, Shimizu, Kuniyoshi
Abstract: A large variety of natural plants are widely produced and utilised because of their remarkable pharmacological effects. In this study, two phenolic glycosides were isolated for the first time from Vanilla pompona Schiede (Orchidaceae) from Kyushu, Japan: bis [4-(β-D – O-glucopyranosyloxy)-benzyl] (S)-2-isopropylmalate (1) and bis 4-[β-D-O-glucopyranosyloxy)-benzyl]-(2R,3S)-2-isopropyl tartrate (2). We have discovered that the crude extract of V. pompona leaves and stems and its two phenolic glycosides (compounds 1 – 2) are highly effective in reversing skin senescence. V. pompona and compounds 1 – 2 were found to promote the synthesis of collagen, hyaluronic acid, and elastin in skin fibroblasts in a normal skin cell model; in a replicative senescence model, V. pompona and compounds 1 – 2 significantly reduced the ageing phenotype in skin fibroblasts. These compounds also demonstrated a significant protective effect in a UV-induced photo-senescence model; the possible mechanisms of this effect were investigated in this study. To the best of our knowledge, this study is the first to develop V. pompona leaves and stems as new sources of bioactive compounds and to examine their therapeutic potential for skin senescence. The development potential of V. pompona leaves and stems for use in the cosmetics, cosmeceutical, and pharmaceutical industries remains to be investigated.
Citation: Planta Med ; : -
PubDate: 2023-07-17T10:56:30+01:00
DOI: 10.1055/a-2117-9233
- In vitro Assessment of the Effects of Silybin on CYP2B6-mediated
Metabolism-
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Authors: Zhang; Wenwen, Zhang, Yice, Wen, Chengming, Jiang, Xuehua, Wang, Ling
Abstract: Silybin is a flavonol compound with a variety of physiological properties, such as hepatoprotective, anti-fibrogenic, and hypocholesterolemic effects. Although the in vivo and in vitro effects of silybin are frequently reported, studies on herb–drug interactions have yet to be performed. With the discovery of multiple important substrates of CYP2B6 recently, there is a growing body of evidence indicating that CYP2B6 plays a much larger role in human drug metabolism than previously thought.The purpose of this study is to determine how silybin affects the CYP2B6 enzymeʼs activity, as well as to clarify the molecular mechanisms for inhibition by silybin. The results showed that silybin inhibited CYP2B6 activity in liver microsomes in a non-competitive manner, with IC50 and Ki values of 13.9 µM and 38.4 µM, respectively. Further investigations revealed that silybin could down-regulate the expression of CYP2B6 protein in HepaRG cells. The hydrogen bond conformation of silybin in the active site of the CYP2B6 isoform was revealed by a molecular docking study. Collectively, our findings verify that silybin is an inhibitor of CYP2B6 and explain the molecular mechanism of inhibition. This can lead to a better understanding of the herb–drug interaction between silybin and the substrates of the CYP2B6 enzyme, as well as a more rational clinical use of silybin.
Citation: Planta Med ; : -
PubDate: 2023-07-14T09:49:19+01:00
DOI: 10.1055/a-2102-0648
- An Update on Impacts of Epigallocatechin Gallate Co-administration in
Modulating Pharmacokinetics of Statins, Calcium Channel Blockers, and
Beta-blockers-
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Authors: Siew-Keah; Lee, Jie, Tan Hong, Ang-Lim, Chua, Bin, Liew Kai, Yik-Ling, Chew
Abstract: Brewed green tea, green tea extract, and its primary active compound, epigallocatechin gallate, may interact with drugs and alter the drugʼs therapeutic effectiveness, ultimately leading to therapeutic failure or drug overdose. Several isolated reports have claimed that epigallocatechin gallate is the main active ingredient that causes these effects. While a few studies aimed to uncover evidence of epigallocatechin gallate-drug interactions, no study has thoroughly and collectively reviewed them. Epigallocatechin gallate is a potential cardioprotective agent used by many patients with cardiovascular diseases as a complementary medicine alongside conventional modern medications, either with or without the knowledge of their physicians. Therefore, this review focuses on the impact of concurrent epigallocatechin gallate supplementation on pharmacokinetics and pharmacodynamics of several commonly used cardiovascular drugs (statins, beta-blockers, and calcium channel blockers). The PubMed index was searched for key words related to this review, without year limit, and the results were analyzed for interactions of cardiovascular drugs with epigallocatechin gallate. This review concludes that epigallocatechin gallate increases systemic circulation of several statins (simvastatin, fluvastatin, rosuvastatin) and calcium channel blockers (verapamil), but decreases the bioavailability of beta-blockers (nadolol, atenolol, bisoprolol). Further studies on its clinical significance in affecting drug efficacy are required.
Citation: Planta Med ; : -
PubDate: 2023-07-14T09:49:11+01:00
DOI: 10.1055/a-2111-7319
- Immulina as an Immunostimulatory Supplement: Formulation and
Pharmacological Studies-
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Authors: Li; Yusheng, Ji, Nan, Wang, Minia, Pugh, Nirmal D., Khan, Ikhlas A., Tan, Chalet
Pages: Abstract: Immulina is a commercially available extract of Arthrospira platensis enriched with bacterial lipoproteins that acts as a potent Toll-like receptor 2 agonist. However, the immunostimulatory effect of Immulina is not well understood in vivo. Here, to devise an Immulina formulation suitable for in vivo oral gavage dosing, Immulina nanosuspension was prepared and freeze-dried to yield lyophilized nano-Immulina, which had an average particle size of around 300 nm and fully retained the bioactivity as a Toll-like receptor 2 agonist. Compared to the regular Immulina powder, lyophilized nano-Immulina notably accelerated the dissolution in aqueous media. Immulina nanosuspension was found to stimulate the production of proinflammatory cytokines in murine bone marrow-derived dendritic cells and macrophages. The immune response to Immulina was investigated in healthy mice by longitudinally monitoring the phagocytic activity of circulating neutrophils as a surrogate marker. Following daily oral ingestion of Immulina nanosuspension (10 mg/mouse/day), the phagocytic activity of circulating neutrophils was significantly elevated, suggesting an important mechanism for Immulina to enhance innate immunity.
Citation: Planta Med ; : -
PubDate: 2023-08-30T08:29:07+01:00
DOI: 10.1055/a-2156-4653
Issue No: Vol.
eFirst
- Structural Characterization and Anticomplement Activity of an Acidic
Heteropolysaccharide from Lysimachia christinae Hance-
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Authors: Hong; Zhou, Zhou, Li-Shuang, Zhao, Zhi-Zhi, Yuan, Guo-Qi, Wang, Xiao-Jiang, Lu, Yan, Chen, Dao-Feng
Pages: Abstract: A novel acidic heteropolysaccharide (LCP-90-1) was isolated and purified from a traditional “heat-clearing” Chinese medicine, Lysimachia christinae Hance. LCP-90-1 (Mw, 20.65 kDa) was composed of Man, Rha, GlcA, Glc, Gal, and Ara, with relative molar ratios of 1.00: 3.00: 11.62: 1.31: 1.64: 5.24. The backbone consisted of 1,4-α-D-GlcpA, 1,4-α-D-Glcp, 1,4-β-L-Rhap, and 1,3,5-α-L-Araf, with three branches of β-D-Galp-(1 → 4)-β-L-Rhap-(1→, α-L-Araf-(1→ and α-D-Manp-(1→ attached to the C-5 position of 1,3,5-α-L-Araf. LCP-90-1 exhibited potent anticomplement activity (CH50: 135.01 ± 0.68 µg/mL) in vitro, which was significantly enhanced with increased glucuronic acid (GlcA) content in its degradation production (LCP-90-1-A, CH50: 28.26 ± 0.39 µg/mL). However, both LCP-90-1 and LCP90-1-A were inactivated after reduction or complete acid hydrolysis. These observations indicated the important role of GlcA in LCP-90-1 and associated derivatives with respect to anticomplement activity. Similarly, compared with LCP-90-1, the antioxidant activity of LCP-90-1-A was also enhanced. Thus, polysaccharides with a high content of GlcA might be important and effective substances of L. christinae.
Citation: Planta Med ; : -
PubDate: 2023-08-23T13:30:42+01:00
DOI: 10.1055/a-2148-7163
Issue No: Vol.
eFirst
- Acetyl-11-Keto-Beta-Boswellic Acid Activates the Nrf2/HO-1 Signaling
Pathway in Schwann Cells to Reduce Oxidative Stress and Promote Sciatic
Nerve Injury Repair-
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Authors: Zhou; Chong, Wang, Yao, Zhang, Qiyuan, Zhou, Guanghu, Ma, Xianglin, Jiang, Xiaowen, Yu, Wenhui
Pages: Abstract: Boswellia is a traditional medicine for bruises and injuries. Its main active ingredient, acetyl-11-keto-beta-boswellic acid, has antioxidant and antiapoptotic effects. In this experiment, we used Sprague-Dawley rats to make a sciatic nerve injury model to detect the transcription factor NF-E2-related factor 2/heme oxygenase 1 signaling pathway and apoptosis, combined with clinical indicators, for testing whether acetyl-11-keto-beta-boswellic acid can reduce oxidative stress and promote sciatic nerve repair. Our results showed that acetyl-11-keto-beta-boswellic acid administration promoted myelin regeneration and functional recovery in the rat sciatic nerve, reduced lipid peroxidation levels, upregulated the expression of various antioxidant enzymes and enhanced enzyme activity, decreased the expression levels of apoptosis-related proteins, and promoted nuclear translocation of the transcription factor NF-E2-related factor 2 protein. In vitro studies revealed that acetyl-11-keto-beta-boswellic acid reduced H2O2-induced reactive oxygen species production, restored mitochondrial membrane potential, upregulated the expression of various antioxidant enzymes, and downregulated apoptosis-related indicators in Schwann cells, and these therapeutic effects of acetyl-11-keto-beta-boswellic acid were reversed after ML385 treatment in Schwann cells. In summary, acetyl-11-keto-beta-boswellic acid alleviates oxidative stress and apoptosis caused by sciatic nerve injury in rats by activating the transcription factor NF-E2-related factor 2/heme oxygenase 1 signaling pathway, promotes the recovery of sciatic nerve function in rats, and is a promising therapeutic agent to promote sciatic nerve repair by alleviating excessive oxidative stress.
Citation: Planta Med ; : -
PubDate: 2023-08-23T13:30:39+01:00
DOI: 10.1055/a-2148-7427
Issue No: Vol.
eFirst
- Determination and Chemotaxonomic Analysis of Lanostane Triterpenoids in
the Mycelia of Ganoderma spp. Using Ultra-performance Liquid
Chromatography-Tandem Mass Spectrometry (I)-
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Authors: Yue; Yawen, Zhou, Shuai, Cheng, Chilu, Teng, Liming, Zhang, Jingsong, Cui, Baokai, Han, Wei, Dai, Yucheng, Feng, Na
Pages: Abstract: A comprehensive and sensitive method combining ultra-performance liquid chromatography with tandem mass spectrometry was developed for the quantification of characteristic triterpenoids in Ganoderma mycelia. Eight ganoderic acids previously isolated from the mycelia of Ganoderma lingzhi were separated with a binary mobile phase on a reversed-phase C18 column. A triple quadrupole mass spectrometer equipped with an electrospray ionization source was used as the detector in the negative ion mode. Identification and quantitation of target ganoderic acids were accomplished using the dynamic multiple reaction monitoring mode. The developed method was validated in terms of linearity, precision, accuracy, stability, and recovery. The method was first applied to quantify the contents of eight ganoderic acids in the mycelia of G. lingzhi at different times to determine the optimum fermentation conditions. Subsequently, the distribution of triterpenoids and the contents of eight ganoderic acids in sixteen different Ganoderma species were investigated. The results indicated that UV chromatography combined with dynamic multiple reaction monitoring quantification was an effective chemotaxonomy method for Ganoderma species identification. This study also provided a helpful analytical methodology for both scientific and industrial applications in the quality control of Ganoderma triterpenoids.
Citation: Planta Med ; : -
PubDate: 2023-08-14T07:51:01+01:00
DOI: 10.1055/a-2143-8357
Issue No: Vol.
eFirst
- Molecular Descriptors and QSAR Models for Sedative Activity of
Sesquiterpenes Administered to Mice via Inhalation-
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Authors: Dougnon; Godfried, Ito, Michiho
Pages: Abstract: Essential oils are often utilized for therapeutic purposes and are composed of complex structural molecules, including sesquiterpenes, with high molecular weight and potential for stereochemistry. A detailed study on the properties of selected sesquiterpenes was conducted as part of a broader investigation on the effects of sesquiterpenes on the central nervous system. A set of 18 sesquiterpenes, rigorously selected from an original list of 114, was divided into 2 groups i.e., the training and test sets, with each containing 9 compounds. The training set was evaluated for the sedative activity in mice through inhalation, and all compounds were sedatives at any dose in the range of 4 × 10−4–4 × 10−2 mg/cage, except for curzerene. Molecular determinants of the sedative activities of sesquiterpenes were evaluated using quantitative structure–activity relationship (QSAR) and structure–activity relationship (SAR) analyses. An additional test set of six compounds obtained from the literature was utilized for validating the QSAR model. The parental carbonyl cation and an oxygen-containing groups are possible determinants of sedative activity. The QSAR study using multiple regression models could reasonably predict the sedative activity of sesquiterpenes with statistical parameters such as the correlation coefficient r2 = 0.82 > 0.6 and q2 LOO = 0.71 > 0.5 obtained using the leave-one-out cross-validation technique. Molar refractivity and the number of hydrogen bond acceptors were statistically important in predicting the activities. The present study could help predict the sedative activity of additional sesquiterpenes, thus accelerating the process of drug development.
Citation: Planta Med ; : -
PubDate: 2023-07-03T09:09:50+01:00
DOI: 10.1055/a-1770-7581
Issue No: Vol.
eFirst
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