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A machine learning strategy mainly consist of radial basis function neural network and genetic algorithm for predicting and understanding multi-objective extraction process.

This work provides a deep insight into new sesquiterpenoids isolated from Curcumae Rhizoma acting as potential antitumor activity inhibitors.

Dendrobium polysaccharides (DPSs) have aroused people’s increasing attention in recent years as a result of their outstanding edible and medicinal values and non-toxic property. This review systematically summarized recent progress in the different preparation techniques, structural characteristics, modification, various pharmacological activities and molecular mechanisms, structure–activity relationships, and current industrial applications in the medicinal, food, and cosmetics fields of DPSs. Additionally, some recommendations for future investigations were provided. A variety of methods were applied for the extraction and purification of DPSs. They possessed primary structures (e.g., glucomannan, rhamnogalacturonan I type pectin, heteroxylan, and galactoglucan) and conformational structures (e.g., random coil, rod, globular, and a slight triple-helical). And different molecular weights, monosaccharide compositions, linkage types, and modifications could largely affect DPSs’ bioactivities (e.g., immunomodulatory, anti-diabetic, hepatoprotective, gastrointestinal protective, antitumor, anti-inflammatory, and anti-oxidant activities). It was worth mentioning that DPSs were significant pharmaceutical remedies and therapeutic supplements especially due to their strong immunity enhancement abilities. We hope that this review will lay a solid foundation for further development and applications of Dendrobium polysaccharides.

Scutellaria baicalensis (SB) is a traditional Chinese medicine (TCM). In the clinical application of TCM, SB has been divided into two specifications (Ziqin and Kuqin) for a long time. At present, the Chinese Pharmacopoeia Commission no longer distinguishes between the two. However, the two specifications of medicinal materials and pieces are still in circulation in the market.This work aimed at investigating the similarities and differences between Ziqin and Kuqin in anti-inflammatory, analgesic, and antioxidant activities and their material basis. It will provide a new angle for relevant regulations to formulate the specifications and standards of SB.Here we investigated the similarities and differences between Ziqin and Kuqin in anti-inflammatory, analgesic, and antioxidant activities related to four zebrafish models and three chemical tests. The chemical fingerprints of SB (Ziqin and Kuqin) were profiled by HPLC. Meanwhile, UHPLC-Q-TOF/MS was used to identify the chemical constituents of Ziqin and Kuqin. The main effect-related compounds of SB, Ziqin, and Kuqin were screened out by spectrum-effect relationship. Finally, six monomeric compounds were validated experimentally using the zebrafish inflammation model induced by CuSOBoth Ziqin and Kuqin had significant anti-inflammatory, analgesic, and antioxidant activities. Kuqin had better anti-inflammatory and analgesic activities, while Ziqin had better antioxidant activity. HPLC fingerprint and UHPLC-Q-TOF/MS evaluation showed that the chemical composition types and main components of Ziqin and Kuqin were basically the same, while the contents and proportions of chemical components in Ziqin and Kuqin were different. By spectrum-effect relationship, compounds X1, X2 (luteoloside), X3, X4 (baicalin), X6 (wogonoside), X7 (baicalein), X8 (wogonin), and X9 (oroxylin A) were the same active chemical constituents of Ziqin and Kuqin. The core components of anti-inflammatory and analgesia activities in Kuqin were compounds X1, X2, X3, X5, X6, X7, X8, and X9. The antioxidant core active components of Ziqin were compounds X2, X3, X4, X6, X7, and X9. Among them, luteoloside, baicalin, wogonoside, baicalein, wogonin, and oroxylin A were validated successfully with good anti-inflammatory effects.This study revealed that Ziqin and kuqin have high similarity in chemical composition, but their proportions and active core components are different. This may be one of the main reasons why they have the same activity but different activity trends. These findings will help to improve the understanding of the different clinical applications of Ziqin and Kuqin, and provide a reference for the formulation of quality standards and their further research.

Background: 2,5-Diketopiperazines (DKPs), also called cyclic dipeptides, are the simplest peptide derivatives in nature that are formed by the condensation of two amino acids. They are an important category of bioactive substances with various structures. Objective: This review focuses on the natural sources, synthetic processes, biological properties and MS fragmentation regularity of simple DKPs, in order to provide a reference for exploring future scientific and therapeutic potentials of these compounds. Method: Pertinent information was collected and organized from several electronic scientific databases (e.g., Web of Science, China Knowledge Resource Integrated, ScienceDirect, PubMed, Wanfang Data and Google Scholar), PhD and MS dissertations. There are 107 articles published from the early 20th century to 2021 that were reviewed in this work. Results: DKPs have been obtained from a broad range of natural resources, including fungi, bacteria, plants, and animals, and have been synthesized by chemical and biological methods. DKPs have various pharmacological activities, including anticancer, antibacterial, antithrombotic, neuron protective, analgesic, and other activities. Mass spectrometry is the most common method for the structural analysis of DKPs. DKPs can be quickly screened and identified by MS according to the mass spectrum fragmentation pattern. Conclusion: As a category of relatively unexplored compounds, DKPs have been demonstrated to have various bioactivities, especially with antitumor and antibacterial activities. However, the existing research on DKPs is still in the early stage, and their application in drug development needs to be further studied.

Ethnopharmacological relevance Curcumae Radix (Yujin) has a long medicinal use history in China, which is used to cure diseases like jaundice, cholelithiasis caused by dampness-heat of gallbladder and liver, and so on. It comes from the dried tuberous roots of C. kwangsiensis (Guiyujin), C. longa (Huangyujin), C. phaeocaulis (Lvyujin) and C. wenyujin (Wenyujin). Though there are differences in chemical compositions and pharmacological activities among the four species of Yujin, they have not been differentiated well in clinical application due to their similar morphological characterizations. Aim of the study In this study, the four species of Yujin were rapidly and accurately discriminated. The potential volatile markers for varietal recognition were identified. Materials and methods Attenuated total reflection fourier transformed infrared (ATR-FTIR) spectroscopy combined with chemometrics was used to rapidly discriminate the four species of Yujin. Headspace-gas chromatography-mass spectrometry (HS-GC-MS) technology coupled with chemometrics was employed to characterize volatile profiling, differentiate species and select potential markers for varietal recognition of Yujin. Results By applying PCA (principal components analysis) and HCA (hierarchical cluster analysis), HS-GC-MS realized complete differentiation of the four species of Yujin, while ATR-FTIR only recognized Guiyuijin. Back propagation neural network (BP-NN), KNN (K-nearest neighbor) and LDA (linear discriminant analysis) models based on spectral data achieved 100% discriminant accuracies. Support vector machines (SVM), KNN and PLS-DA (partial least square discriminant analysis) models based on volatile compounds also realized 100% discriminant accuracies. Additionally, the potential volatile markers for varietal recognition of Yujin were screened using PLS-DA, including 2 for Guiyujin, 6 for Lvyujin, 9 for Wenyujin and 13 for Huangyujin. Conclusions The present study developed reliable methods for the varietal discrimination and volatile compounds characterization of Yujin, which will provide references for its quality control and clinical efficacy.

In this study, polysaccharides (DJPs) were obtained from Thymus quinquecostatus Celak. leaves, which were DJP (the crude polysaccharide extracted by hot water), DJP30, DJP50, DJP70 (three polysaccharide fractions obtained by graded precipitation with final ethanol concentrations of 30%, 50%, and 70%), and DJP70-1 (a purified polysaccharide isolated from DJP70 by DEAE-52 cellulose column). DJPs were all high-molecular-weight heteropolysaccharides, with different contents of total carbohydrate, protein, uronic acid, and phenols. They were mainly composed of arabinose, galactose, glucose, galacturonic acid, and rhamnose, and DJP70-1 also surprisingly contained a higher proportion of mannose (Man). Structural characteristics were determined using infrared spectrum (IR), methylation-gas chromatography-mass spectrometry (GC-MS), and 1D/2D nuclear magnetic resonance (NMR) analysis, with the existence of 14 kinds of glycosyl linkages of DJP70-1. Morphological features of DJP70-1 determined by Congo red and scanning electron microscopy (SEM) were also significantly different from other DJPs. Moreover, these polysaccharides exhibited strong scavenging effects on 2, 2′-diphenyl-1-picrylhydrazyl (DPPH) and 2, 2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) free radicals, though the relatively weak scavenging effect on hydroxyl free radicals in vitro. Furthermore, the crude polysaccharide DJP exerted a protective effect against 2, 2′-azo-bis-(2-methylpropylimid)-dihydrochloride (AAPH)-induced oxidative stress in the zebrafish model by directly scavenging excessive reactive oxygen species (ROS) and activating the kelch-like ECH-associated protein 1 (KEAP1) - nuclear factor erythroid 2-related factor 2 (NRF2)/antioxidant response element (ARE) signaling pathway in vivo. α-amylase and α-glucosidase inhibitory activities evaluation results showed that DJPs were also good potential hypoglycemic agents.

Ethnopharmacological relevance Curcumae Rhizoma-Sparganii Rhizoma (CR-SR), an ancient and classical herbal couple, has been extensively used for tumor treatment in clinic of traditional Chinese medicines (TCMs). Aim of the study The study aimed to uncover the anti-tumor active materials of CR-SR water decoction (CR:SR = 1:1) via an integrated approach of spectrum-effect relationship, molecular docking, and ADME evaluation. Materials and methods The anti-tumor activities toward A549, HepG2, Hela, BGC-823, and MCF-7 cells of the different polar elution fractions (DPEFs) of CR, SR, and CR-SR were determined by Cell Counting Kit-8 (CCK-8) assay. Likewise, the DPEFs’ combinations of CR and SR were also tested. The chemical fingerprints of these fractions were profiled by HPLC. Meanwhile, HPLC-ESI-Q-TOF-MS/MS was applied for the identification of chemical components. The main effect-related compounds were screened out by spectrum-effect relationship and molecular docking method. The oral bioavailability and druggability of these active components were subsequently evaluated. Finally, five monomeric compounds were validated experimentally using HepG2 cells. Results The 80% ethanol elution fraction of CR, SR, and CR-SR showed strong anti-tumor effects toward five cells. Also, the combinations with the 80% ethanol elution fraction of CR and SR showed stronger tumor inhibition effects among the DPEFs’ combinations of CR and SR. By spectrum-effect relationship, HPLC-MS, and molecular docking analysis, 24 main effect-related compounds seemed to have potential anti-tumor effects. ADME evaluation showed rutin performed low oral bioavailability and druggability. Therefore, we suppose that 23 compounds (including 4 unknown compounds) are the primary anti-tumor active components of CR-SR water decoction. Among them, zederone, curcumol, chlorogenic acid, calycosin, and curcumenol were validated successfully with good tumor inhibition effects. Conclusions In summary, this study demonstrated that the multi-components of CR-SR contribute to its anti-tumor effects. It established a rapid and useful strategy to explore the active material basis of traditional Chinese herbal couples with a multi-technology integrated approach in practice, including chromatography, mass spectrometry, machine algorithm models, online databases, and in vitro cell experiments.

N&uuml, Er-Cha, produced from the leaves of Rhamnus heterophylla Oliv., is known as an herbal tea and used in the treatment of bleeding, irregular menstruation and dysentery. A method was developed for the quality assessment of herbal tea, N&uuml, Er-Cha, adopting physical parameters, chemical constituents and sensory profiles as various potential factors. Their inner relationship was mined by multivariate statistical analysis tools, and the three factors were integrated by a technique for order preference by a similarity to ideal solution (TOPSIS) approach to comprehensively analyze the characters of N&uuml, Er-Cha. Viscosity was also introduced to the physical parameter determination besides conductivity, pH and color. Seven common peaks of eight batches of N&uuml, Er-Cha were marked by a high performance liquid chromatography (HPLC) fingerprint. They were further identified by HPLC mass spectrometry/mass spectrometry (HPLC-MS/MS) as hydroxybenzoic acids and flavanol glycosides. Fifty trained members participated in the sensory evaluation. Significant correlations between total sensory scores and conductivity, viscosity as well as pH were observed, a relatively innovative result for the quality assessment of herbal teas. The common peaks, belonging to hydroxybenzoic acids and flavanol glycosides, were mainly related to the color of infusions and leaves. The result of the TOPSIS analysis showed that S3 and S4 ranked as the top two in the comprehensive quality assessment. This may be related to rhamnetin triglycoside with a galactose/glucose and two rhamnoses, which had a higher peak response in S3 and S4 than that in the other samples. The present study may contribute to a better understanding of the relationship regarding physical properties, chemical composition and sensory profiles, and it may supply ideas for the comprehensive quality assessment of the herbal tea N&uuml, Er-Cha.