OBJECTIVE:To virtually screen potential α-glycosidase inhibitor ingredients from C. mori and F. mori,and to pro-vide reference for finding out new typeα-glycosidase inhibitor ingredient. METHODS:Surflex-Dock module of Sybyl-x 2.0 molecu-lar simulation software was used to perform the docking of small molecule compound,which was from the ingredients of C. mori and F. mori as ligand stated in literatures,with α-glycosidase. Total score of affinity scoring function was equal to 7 as the thresh-old value,to judge potential α-glycosidase inhibitor ingredient in C. mori and F. mori. RESULTS:After 70 small molecule com-pounds docked with α-glycosidase, 10 compounds showed binding activity (Total score≥7.00). Among them, moracin M-3′-O-β-D-glucopyranoside,5,7,2′-trihydroxyflavanone-4′-O-β-D-glucoside,mulberroside A,resveratrol-4,3′-di-O-β-D-gluco-pyranoside and 1,4-dideoxy-1,4-imino-(2-O-β-D-glucopyranosyl)-D-arabinitol had higher binding activity with α-glycosidase(Total score>8.00). CONCLUSIONS:Multi-constituents of C. mori and F. Mori show potential α-glycosidase inhibitory activity. The method is a kind of highly targeted,rapid and efficient approach to discover α-glycosidase inhibitor from traditional Chinese medi-cine.

Objective:The response surface methodology (RSM) and Box-Behnken design were adopted to optimize the preparation for citrus oils β-cyclodextrin microspheres inclusion compound. And the physical characterization and heat stability were evaluated.Methods:The best preparation technology included inverse emulsion polymerization and saturated water solution method, with volatile oil weight ratio and microspheres, microspheres and water feeding ratio, inclusion temperature as impact factors, inclusion rate as the response value, establish regression model,. We explored the orange peel naphtha beta ring paste by microscopy, infrared spectroscopy (IR), differential scanning calorimetry (DSC) and heat stability test.Results:The best preparation technology included the essential oil with beta ring paste microspheres ( V: m), the ratio of 1:10, beta ring paste small ball and the ratio of water (m: V) for 1:15, and inclusion temperature for 41 ℃. The average encapsulation efficiency and the average rate of yield under optimized conditions were 62.21% and 85.24%, respectively. The physical characterization and thermal stability tests demonstrated that the β-cyclodextrin microsphere inclusion complex of volatile oil from Citrus was successfully prepared and the physical properties were stable. Conclusion:The preparation method of citrus oils β-cyclodextrin microspheres inclusion compound by using the response surface methodology.

Objective:To explore the difference of constituents and contents of volatile oil in Perilla leaf and Perilla stem.Methods:The volatile oils of Perillaleaf and Perillastems were extracted with steam distillation method. Gas chromatography-mass spectrometry (GC-MS) technique was used to detect the chemical constituents of volatile oil from different parts of Perilla frutescens. The relative percentage content of each component was determined by peakarea normalization method, and the differences of the components and contents of volatile oils from different parts of Perilla frutescens were compared.Results:A total of 24 volatile oil components were identified in perilla leaves and 19 volatile oil components in Perilla stems. The most components in Perilla leaf and Perilla stems was 2-Hexanoyl furan. The content of 2-Hexanoyl furan in the oil of Perilla leaf reached 67.493%. The content of 2-Hexanoyl furan in the oil of Perilla stem reached 70.473%.Conclusions:The composition and content of volatile oil in different parts of Perillafrutescens are different.

Objective:To explore the composition and content differences of volatile oil in the leaves of Phlomis umbrosa from different habitats, in order to clarify the chemical composition and content on efficacy.Methods:To collect the Phlomis umbrosa from Haoping area in Mei county and Sanyuan county of Shaanxi province. The volatile oil of Phlomis umbrosa was extracted by steam distillation method. Gas chromatography- mass spectrometry (GC-MS) was used to detect the chemical constituents of volatile oil.Results:Forty-nine kinds of volatile components were identified from the leaves collected in Haoping area of Mei county and fifty-six volatile component were identified from the leaves collected in Sanyuan county. There are five ingredients in common, excluding diacetone alcohol. 2-tert-butoxy-5-methylthiophene is the main volatile oil composition and the content reached 18.009% of leaves collected from Haoping area in Mei county, while paclitaxel is main volatile oil composition and the content reached 50.728% in Sanyuan county.Conclusions:The chemical compostion and content of volatile oil of Phlomis umbrosa in different habitats are different.

Objective:To explore the mechanism of Eucommiae Cortex- Epimedii Folium herbal pair in the treatment of osteoporosis through network pharmacology, molecular docking, and molecular dynamics methods. Methods:Search the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) and relevant literature to screen the active compounds of Eucommiae Cortex- Epimedii Folium herbal pair. Using TargetNet, SwissTargetPrediction, and STITCH databases to predict the target of active compounds. GeneCards, OMIM, TTD and DisGeNET databases were used to screen the related targets of osteoporosis, and the intersection targets were obtained by Venny 2.1.0 online tool. Using STRING database for protein-protein interaction (PPI) network analysis. Construct a network diagram using Cytoscape 3.8.2 software and perform network feature analysis to determine key targets and core compounds. Using R 3.6.3 software for gene ontology (GO) functional annotation and Kyoto Encyclopedia of genes and genomes (KEGG) signaling pathway analysis. Apply SYBYL-X 2.1.1 software to perform molecular docking between core compounds and key targets, and use GROMACS 2021.6 software for molecular dynamics simulation. Results:Totally 47 active compounds, 329 targets related to compounds, 4 604 targets related to osteoporosis, and 210 intersecting targets of Eucommiae Cortex- Epimedii Folium herbal pair were selected. Network feature analysis showed that luteolin, quercetin, kaempferol, caffeic acid, chryseriol, and pinoresinol were core compounds, while protein kinase B1(Akt1), interleukin-6 (IL-6), steroid receptor coactivator (Src), cysteinyl aspartate specific proteinase-3 (CASP3), epidermal growth factor receptor (EGFR), estrogen receptor 1 (ESR1), prostaglandin-endoperoxide synthase 2 (PTGS2), mitogen-activated protein kinase 8 (MAPK8), and JUN were key targets. GO analysis showed that biological process (BP) mainly involve cellular hormone metabolism, intracellular receptor signaling pathways, oxidative stress responses, hormone metabolism processes, etc. Cell component (CC) mainly involved membrane rafts, membrane microregions, membrane regions, transcription factor complexes, etc. Molecular function (MF) mainly involved nuclear receptor activity, transcription factor activity, steroid hormone receptors, hormone binding, etc. KEGG analysis showed that the signaling pathways of Eucommiae Cortex- Epimedii Folium herbal pair in the treatment of osteoporosis mainly included osteoclast differentiation, PI3K-Akt signaling pathway, and MAPK signaling pathway. Molecular docking showed that the core compounds could accurately bind to the active sites of key target proteins, and molecular dynamics analysis further verified the binding stability between the core compounds and key target proteins. Conclusions:The combination of Eucommiae Cortex- Epimedii Folium herbal pair has the characteristics of multiple components, targets, and pathways in the treatment of osteoporosis, laying a theoretical foundation for its clinical use.

Objective: This study takes hydroxypropyl-β-cyclodextrin (HP-β-CD) as the inclusion materials to optimize the preparation technic of tea tree oil (TTO) and evaluate its pharmaceutical performance. Methods: Take the production rate of HP-β-CD tea tree oil inclusion and entrapment rate as the evaluation index, taking the orthogonal test method to optimize the production technic of tea tree oil (HP-β-CD inclusion and using infrared (IR), differential thermal scanning (DSC) method to characterize the inclusion compound to analyze the stability of TTO-HP-β-CD. Results: The best technic to produce HP-β-CD tea tree oil is as follow: the ratio of TTO and HP-β-CD should be equal to 1/10, at 40 ℃, within 1 h. The average drug loading shoud be 9.25% ± 3.25%. The IR, DSC characterization results showed that the characteristic peak of tea tree oil disappeared after the microspheres, which indicated the HP-β-CD encapsulated the tea tree oil with good compatibility. In 80 ℃ water bath, the TTO-HP-β-CD was stable with the retention rate 40% after 8 h, the retention rate was 4.32 times than that of the unwrapped tea tree oil. Conclusions The HP-β-CD tea tree oil obviously has higher rate of inclusion and stability. Therefore, it’s worth to promoting and being used in the pharmacy preparations and cosmetics field.