Based on the interaction between supramolecule of traditional Chinese medicine and enterobacteria, the material basis of Rhei Radix et Rhizoma and Coptidis Rhizoma was explored. Scanning electron microscopy (SEM) and dynamic light scattering (DLS) were used to characterize the morphological differences of Rhubarb single decoction, Coptis single decoction and Rhubarb and Coptis co-decoction. An in vitro antibacterial model (E. coli, E. faecium and B. subtilis) was established to evaluate the damage effect of the combination of Rhei Radix et Rhizoma and Coptidis Rhizoma on enterobacteria. Ultra high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was used to analyze the changes of chemical components of single decoctions and co-decoctions. The co-decoction of Rhei Radix et Rhizoma and Coptidis Rhizoma was turbid after decocting. The spherical particles of 300-400 nm were observed under SEM, and the co-decoction was more uniform and stable than that of single decoction. The interaction between supramolecules formed after the combination of Rhei Radix et Rhizoma and Coptidis Rhizoma and enterobacteria was significantly different from that of single decoction. In the process of interaction between supramolecules and enterobacteria, the spherical state was maintained, and the medicinal ingredients in Coptidis Rhizoma or Rhei Radix et Rhizoma were blocked, which could effectively alleviate the damage to enterobacteria. This study provided a reference for subsequent studies on the regulation of intestinal flora homeostasis by the combination of Rhei Radix et Rhizoma and Coptidis Rhizoma.

Licorice-gypsum (gancao-shigao, GC-SG) drug pair was used as the research object, using supramolecular chemistry to explore the scientific connotation of combining herbal medicine GC with insoluble mineral medicine SG in clinical application of traditional Chinese medicine. ① The Tyndall effect, microscopic morphology and particle size of the single and co-decocted of GC and SG were observed, the paste content and conductivity were determined, and the interaction between GC and SG was detected by isothermal titration calorimetry (ITC) and infrared absorption spectroscopy (IR). ② Calcium chloride (CaCl₂), a soluble calcium salt of equal gypsum quality, was used instead of SG with GC for co-decocting to explore the effect of calcium salt content on the water decocting, and the characteristics were combined with the Tyndall effect, microscopic morphology, paste content and conductivity. ITC and IR techniques were used to detect the interaction between the two, and the interaction between them was detected by ITC and IR. The zeta potential and ultraviolet-visible spectrophotometry (UV-vis) of GC-SG and GC-CaCl₂ co-decoction were compared, and the inorganic and organic components in the co-decoction were detected by inductively coupled plasma optical emission spectrometer (ICP-OES) and high performance liquid chromatography (HPLC). The results showed: ① Compared with the liquid phase of single decoction, GC-SG co-decoction had more obvious Tyndall effect, and showed uniform spherical nanoparticles under electron microscope. Physical characterization results such as paste content and conductivity showed that co-decoction promoted the dissolution of each other's components; ITC and IR results showed that there was strong interaction between GC and SG, which preliminatively indicated that GC and SG co-decoction promoted the formation of uniform and stable supramolecular system of traditional Chinese medicine. ② When soluble calcium salt was used to substitute insoluble SG with GC for co-decocting, a stronger but astigmatic light path appeared than single decocting solution, the zeta potential was reduced, and a large number of accumulated polymers were formed. The results of paste content and conductivity showed that the dissolution of the co-decocting component was reduced than the single decocting component. ITC, UV-vis and IR results showed that there was interaction between GC with Ca²⁺ and SG. The formation of polysink indicated that a large amount of soluble calcium salt would destroy the stability of supramolecular Chinese medicine. The results of ICP-OES and HPLC showed that the glycyrrhizic acid (GA) content of the former lower than the latter, which was related to the formation of a large number of polycondensates with the increase of Ca²⁺ concentration and the decrease of the dissolution of GA and other active ingredients. This study indicates that the compatibility of GC and SG can form a uniform and stable supramolecular system of traditional Chinese medicine. Calcium salt, the main component of SG, is taken as the starting point. Excessive soluble Ca²⁺ can promote the aggregation of active ingredients such as GA, so as to reveal the scientific connotation of the compatibility of GC and SG, an insoluble mineral medicine.

The effect of different concentrations of glycyrrhizic acid (GA) and Zn²⁺ on the self-assembly of metal complexes was investigated by forming metal complexes, and the properties and assembly mechanisms of the formed carrier-free supramolecular hydrogel were characterised. Scanning electron microscopy (SEM) and zeta potential were used to characterise the microscopic morphology and stability of the GA-Zn complex hydrogel, which had spherical-like particles of about 1 μm with good stability; the rheometer was used to detect its materialistic properties, which showed excellent stability, self-healing property and reversibility; through in vitro bacterial inhibition, it was found that the GA-Zn carrier-free supramolecular hydrogel has enhanced bacterial inhibition function after assembly. The hydrogel was also found to possess both anti-inflammatory and antioxidant efficacy when evaluated using LPS and H₂O₂ induced RAW 264.7 cell damage models, respectively. The above results suggest that GA-Zn hydrogel not only has good materialistic properties, but also possesses good antibacterial, anti-inflammatory and antioxidant activities, which has the value of clinical research as a carrier-free multi-functional antimicrobial dressing, and the present study provides a reference for the discovery of novel biomedical materials from active molecules of natural traditional Chinese medicine.

It is a common understanding that turbidity and precipitation of traditional Chinese medicine are easy to occur in the process of decocting. At present, our research group found that the cause of "multi-phase of traditional Chinese medicine decoction" mainly came from the interaction between the effective components of traditional Chinese medicine, especially the interaction of acid and base components. For example, the Liquorice and Rhizoma chinensis was a supramolecular system formed by a large number of active components in the decoction (>30%), and could stably exist in the decoction system. In this study, the supramolecular part was extracted, and the morphology of the supramolecular part was characterized by scanning electron microscopy and dynamic light scattering. It was observed that the supramolecular particles were uniform in size and regular in shape. The main components of supramolecular sites were identified by liquid mass spectrometry (LC-MSⁿ). The results of UV and IR spectra showed that the chemical components of Liquorice and Rhizoma chinensis in the co-decocting process collided with each other, and weak bonds were formed between the functional groups of the molecules, which then induced the aggregation to form supramolecules. Thereafter, Through the diarrhea model of mice, sensory evaluation and antibacterial activity evaluation found that Liquorice and Rhizoma chinensis decocted together enhanced the antibacterial activity of Rhizoma, and compatibility "reconcile" Rhizoma "big bitter cold" property compared with single decoction group and interval administration group. All animal experiments were approved by the Animal Ethics Committee of Beijing University of Chinese Medicine, and the relevant regulations of Beijing University of Chinese Medicine on experimental animals were strictly followed. In this study, supramolecular chemistry method was used to preliminarily discuss the scientific connotation of "increasing efficiency and decreasing toxicity" of Liquorice and Rhizoma chinensis combined decoction from three perspectives of "property, efficacy and taste", and provide new ideas for the basic research of "reconcile" compatibility of Liquorice.

Hyaluronic acid is widely used in biomaterials, cosmetics, clinical medicine and other fields due to its good biocompatibility, degradability, hydrophilicity, tumor targeting, viscosity and other characteristics. Pharmacodynamic activities of natural small molecular products which derived from traditional Chinese medicine (TCM) are significant, but their low solubility and poor targeting limit the clinical application. Based on supramolecular properties of hyaluronic acid, in this review, numerous studies were reviewed on the improvement of solubility, bioavailability, targeting and suitable dosage forms of small molecular compounds in TCM by domestic and foreign scholars using hyaluronic acid as carrier. It provides new ideas and inspirations for exploring the potential application value of small molecule compounds in TCM and even for the research and development of new drugs.

Objective: To explore the heterogeneity and correlation of clinical phenotypes and genotypes in children with disorders of sex development (DSD). Methods: A retrospective study of 1 235 patients with clinically proposed DSD in 36 pediatric medical institutions across the country from January 2017 to May 2021. After capturing 277 DSD-related candidate genes, second-generation sequencing was performed to analyzed the heterogeneity and correlation combined with clinical phenotypes. Results: Among 1 235 children with clinically proposed DSD, 980 were males and 255 were females of social gender at the time of initial diagnosis with the age ranged from 1 day of age to 17.92 years. A total of 443 children with pathogenic variants were detected through molecular genetic studies, with a positive detection rate of 35.9%. The most common clinical phenotypes were micropenis (455 cases), hypospadias (321 cases), and cryptorchidism (172 cases) and common mutations detected were in SRD5A2 gene (80 cases), AR gene (53 cases) and CYP21A2 gene (44 cases). Among them, the SRD5A2 mutation is the most common in children with simple micropenis and simple hypospadias, while the AMH mutation is the most common in children with simple cryptorchidism. Conclusions: The SRD5A2 mutation is the most common genetic variant in Chinese children with DSD, and micropenis, cryptorchidism, and hypospadias are the most common clinical phenotypes. Molecular diagnosis can provide clues about the biological basis of DSD, and can also guide clinicians to perform specific clinical examinations. Target sequence capture probes and next-generation sequencing technology can provide effective and economical genetic diagnosis for children with DSD.
3-Oxo-5-alpha-Steroid 4-Dehydrogenase/genetics* ; Child ; China/epidemiology* ; Cryptorchidism/genetics* ; Disorders of Sex Development/genetics* ; Female ; Genital Diseases, Male ; Genotype ; Humans ; Hypospadias/genetics* ; Male ; Membrane Proteins/genetics* ; Penis/abnormalities* ; Phenotype ; Retrospective Studies ; Steroid 21-Hydroxylase/genetics*

The cross combination of dry-method(network pharmacology analysis) and wet-method(high-resolution mass spectro-metry with antioxidation experiment) was used to predict antioxidant quality markers(Q-markers) of Hippophae tibetana. Ultra-high performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass spectrometry(UPLC-Q-Exactive Orbitrap-MS) was developed to rapidly separate and identify the chemical constituents in H. tibetana. Then in DPPH free radicals and superoxide anion scavenging experiment, the antioxidant activity of the four different polar parts with extracts of petroleumether, ethyl acetate, n-butanol and water was evaluated. Network pharmacology method was used for functional enrichment and pathway analysis to screen antioxidant-related components and preliminarily explain the mechanism of action. On this basis, multi-source information was integrated to predict the antioxidant Q-markers. The results showed that 51 components in H. tibetana were identified, including 18 flavonoids, 14 terpenoids, 6 alkaloids, 4 coumarins and phenylpropanoids, 3 volatile components and 2 polyphenols. The antioxidant capacity of different fractions: ethyl acetate > n-butanol > water > petroleum ether. The medicine mainly acted on PI3 K-Akt and FoxO signaling pathways to perform antioxidant effects through flavonoids such as quercetin, luteolin and kaempferol. According to the results of dry-method and wet-method, quercetin, luteolin and kaempferol, the representatives of poly-hydroxy flavone, may be the antioxidant Q-markers of H. tibetana. In this study, with the antioxidant Q-markers of H. tibetana as an example, an investigation model of predicting Q-marker was discussed based on the ternary system of composition, function and informatics, providing a scientific basis for the establishment of quality evaluation standards for H. tibetana.
Antioxidants ; Chromatography, High Pressure Liquid ; Hippophae ; Mass Spectrometry ; Technology

0bjective: To establish a three-dimensional finite element model of mandible and study the transverse displacement of proximal segment after Bilateral Sagittal Split Ramus Osteotomy (BSSRO) with different retrogression amounts during mastication. Methods: DICOM data of a skull model were processed with MIMICS and ANSYS software, reconstructing the 3D model including the teeth and temporomandibular joint in order to simulate BSSRO and evaluate the transverse displacement of proximal segment with different retrogression amounts during mastication. Results: The mean of proximal segment width change were 2.955 mm and 3.490 mm, when retrogression amounts of distal segmentwere 3 mm and 8 mm, respectively.No significant difference between the two groups were found (P=0.131). Meanwhile the displacement color scale of the 3D finite element models showed that the apparent transverse displacement distribution of the proximal segment was measured around the gonial area, decreased from the exterior to the interior. Conclusions The mandibular angle width was significantly expanded right after BSSRO. The masticatory muscle system and single cortical fixation system played an important role in expanding the width of proximal segment. However there was no correlation between the widening effect and retrogression amounts of distal segment of mandible.

Objective: To evaluate the surgical prediction accuracy of Proplan CMF software for zygomatic reduction surgery using L-shaped osteotomy. Methods: Pre-and-postoperative 1-year CBCT data of 26 patients with zygomatic arch hypertrophy were imported in Proplan CMF software during 2014 Jan. to 2016 Jun., the 3D models were reconstructed for simulation of L-shaped osteotomy, characteristic landmarks were selected and 3D point measurement system was established. The measurement result were analyzed by one-way ANOVA. Meanwhile, the overlap color grading charts of preoperative and simulated images were also observed. Results: The facial width, bilateral zygomatic process angle and facial width index were [(128.56±2.72) mm, (106.87±2.53)°, (108.56±3.02)°and 1.41±0.03] in postoperative result, [(129.49±2.26) mm, (108.68±2.40)°, (108.85±3.02)°and 1.42±0.03]in simulated result and [(135.45±2.45) mm, (102.50±2.60)°, (103.41±2.56)°and 1.48±0.05] in preoperative result, with significant difference between preoperative and postoperative result, or between preoperative and simulated result (P<0.05), while no significance between postoperative and simulated result (P>0.05). The soft tissue zygomatic process distance was(153.25±2.58) mm in preoperative result, (150.23±2.76)mm in postoperative result , (149.36±3.27)mm in simulated result, with no significance between any of two groups result (P>0.05). The zygomatic process distance and bilateral zygomatic process tragal distance were (126.35±2.56) mm, (68.75±2.15) mm and(68.86±3.21) mm in postoperative result, showing significant differences compared with preoperative result [(120.16±3.18) mm, (74.58±3.19) mm and(76.14±3.15) mm] and simulated result [(118.86±3.45) mm, (73.85±3.57) mm and(76.87±2.58) mm] respectively(P<0.05), while zygomatic arch distance was not statistically different among the three groups(P>0.05). It indicated that predictive accuracy of facial width, facial width index, zygomatic process angle, soft tissue zygomatic arch distance was high but the soft tissue zygomatic process distance and zygomatic process tragal distance was relatively low. Meanwhile, the color overlay image showed that predictive accuracy was not good in the zygomatic region while the zygomatic arch area was high. Conclusions The predictive accuracy of Proplan CMF software for zygomatic arch hypertrophy is relatively high except for the zygomatic region. Further improvement of the CMF software is needed.

Objective To evaluate the effect for stroke(cerebral infarction)at acute stage intervened by traditional Chinese medicine(TCM) clinical pathway. Methods A retrospective analysis was carried out in the patients before and after intervention by TCM clinical pathway during the year of 2013-2016. The outcomes included the entrance rate,completion percentage,aberration rate,severity,hospitalization time,and hospitalization fee as well as functional prognosis 30 d after discharge. Results A total of 792 cases was included,241 cases admitted in the year of 2013, 191 in the year of 2014, 135 in the year of 2015, and 225 in the year of 2016. In the year of 2014-2016,the entrance rate,completion percentage,hospitalization time,hospitalization fee,critical case percentage,and gender constituent ratio were steadily(P > 0.05). Modified Rankin Scale(mRS)for short-term functional prognosis mRS 0 ~ 2 percentage and aberration rate in the year of 2016 were superior to those in the year of 2014 and 2015(P < 0.05). Functional improvement on discharge day 30 in the year of 2014-2016 was superior to that in the year of 2013(P < 0.05). The hospitalization time and hospitalization fee in the year of 2014-2016 were a liffle higher than those in the year of 2013(P < 0.05), showing no obvious increase. Conclusion The application of TCM clinical pathway can make the diagnosis and treatment procedure of stroke at acute stage standardized,enhance the therapeutic effect,achieve or even exceed the goal of manage scheme.