A network pharmacological study on the potential mechanism of Yinchenhao Decoction in treatment of chronic hepatitis B

Background: Yinchenhao Decoction (YCHD), an ancient Chinese herbal medicinal compound prescribe for the treatment of jaundice, which long-term clinical experience and randomized trials have shown is effective against chronic hepatitis B (CHB). However, its mechanism remains unknown. With the gradual separation of pharmacodynamic components in YCHD and the development of computer virtual technology, network pharmacology provides an opportunity. Our study is to explore the underlying mechanism of YCHD for the treatment of CHB. Methods: The active compounds of YCHD were screened from TCMSP database, whose targets were predicted based on the ligands structures and the targets of CHB was selected from the TTD, DisGeNET, and Drugbank databases to obtain the potential targets of YCHD for CHB treating. Cytoscape 3.6.1 was applied for network analysis to identify key targets, and gene enrichment of the targets shared by both YCHD and CHB was performed by DAVID database. The virtual verification of binding abilities between the target protein and the small molecule was finally performed by the Sytems Dock platform. Results: The potentially important targets associated with CHB corresponding to 33 compound components from YCHD included ESR1, CYP1A2, PTGS2, CYP1A1, ABCG2, MMP9. Besides, enriched were the related 8 KEGG pathways (P<0.05) such as ABC transporters, Bile secretion, TNF signaling pathway. Conclusions: This study used network pharmacology method to reveal the characteristics,“multi-component and multi-target and multi-pathway”, of YCHD on CHB treatment, providing thoughts for further research.

Mechanism analysis of reaction S+(2D)+H2(X1Σg^+) → SH+(X3Σ-) + H(2S) based on the quantum state-to-state dynamics

We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.

Neuropathy and chloracne induced by 3,5,6-trichloropyridin-2-ol sodium:Report of three cases

BACKGROUND Chloracne is a rare skin condition that is caused by systemic exposure to halogenated aromatic compounds.The main characteristic of chloracne is blackhead,and in severe cases,it can be accompanied by systemic symptoms.Sodium 3,5,6-trichloropyridin-2-ol(STCP)is a necessary precursor compound for the production of chlorpyrifos and triclopyr,which are extensively used as a pesticide and herbicide,respectively.STCP is also a chlorophenol that has been associated with chloracne.STCP poisoning could induce mild myelin sheath damage.We herein report three cases with chloracne due to exposure to STCP.CASE SUMMARY Three young men,aged 29,33,and 26 years,respectively,in the same workplace had polymorphic skin lesions,characterized mainly by comedones and cysts,and one of them also had acne like lesions in the genital area.These clinical manifestations appeared when they were exposed to STCP for 3 d,1 wk,and 2 wk,respectively.Among them,polyneuropathy and liver damage occurred.We performed dermoscopy and clinical and laboratory tests on these patients.Additionally,histopathology was used for further diagnosis in the serious patient.These patients were diagnosed with chloracne and separated from STCP.The patients were prescribed oral viaminate capsules,topical adapalene gel,and regular hematologic follow-up for aspartate transaminase and lipids.They are still under follow-up.There was no new lesions and the laboratory tests returned to normal in two patients.Pigmentation and shallow scars remained in the original areas of papules.However,in the most serious patient,new papules still appeared intermittently.All these remind us that the treatment of chloracne caused by STCP is difficult,and we should attach great importance to this new compound related with the neuropathy and chloracne.CONCLUSION STCP is becoming a new chemical product to induce chloracne,which should attract the attention of all medical professionals,especially dermatologists.Due to the lack of knowledge on the new chemical,the diagnosis of chloracne cannot be made in time.Chloracne still deserves our attention.

Microalloying Al alloys with Sc:a review

As a kind of important light alloys,the Al alloys exhibit mechanical properties that are closely related to the microstructures.Changing the main alloying elements and adjusting heat treatments are usually approaches to tune the microstructure and hence artificially control the mechanical properties.However,the windows for the two approaches have become quite narrow,after extensive studies in the last half of century.Microalloying has become the most promising strategy to further modify the microstructure and improve the mechanical properties of Al alloys,among which the element of scandium(Sc)is especially powerful.In this paper,the recent progresses in Al alloys microalloyed with Sc are briefly reviewed,focusing on the microstructural characterization,strengthening response,and underlying mechanisms.The possible key research points are also proposed for the further development of Al alloys microalloyed with Sc and other rare earth elements.

An Easy Way to Quantify the Adhesion Energy of Nanostructured Cu/X(X=Cr,Ta,Mo,Nb,Zr) Multilayer Films Adherent to Polyimide Substrates

An approach based on film buckling under simple uniaxial tensile testing was utilized in this paper to quan- titatively estimate the interfacial energy of the nanostructured multilayer films （NMFs） adherent to flexible substrates. The interfacial energies of polyimide-supported NMFs are determined to be ~ 5.0 J/m2 for Cu/Cr, ~4.1 J/m2 for Cu/Ta, ~ 2.8 J/m2 for Cu/Mo, ~ 1.1 J/m2 for Cu/Nb, and ~ 1.2 J/m2 for Cu/Zr NMFs. Furthermore, a linear relationship between the adhesion energy and the interfacial shear strength is clearly demonstrated for the Cu-based NMFs, which is highly indicative of the applicability and reliability of the modified models.

FMR1 allele frequencies in 51,000 newborns:a large-scale population study in China

Background Fragile X syndrome(FXS).caused by CGG-repeat expansion in FMR1 promoter,is one of the most common causes of mental retardation.Individuals with full mutation and premutation alleles have a high risk of psychophysiological disorder and of having affected offspring.Frequencies of FMR1 alleles in general newborns have been reported in Caucasians but have not been investigated in the large-scale population in the mainland of China.Methods The sizes of FMRI CGG-repeats were analyzed in 51,661 newborns(28,114 males and 23,547 females)and also in a cohort of 33 children diagnosed with developmental delay using GC-rich polymerase chain reaction(PCR)and triple repeat primed PCR.Results The frequency of CGG repeats>100 was 1/9371 in males and 1/5887 in females,and the frequency of CGG repeats>54 was 1/1561 in males and 1/1624 in females.FMRJ full mutation and premutation were identified in 27.27%of children who had Ages and Stages Questionnaire scores less than two standard deviations from the cutoff value.Conclusions Our study revealed the prevalence of FXS in China and improved the sample databases of FXS,suggesting that the prevalence of FXS in Chinese is higher than estimated previously and that FXS screening can be advised to high-risk families.

Layer Thickness-Dependent Hardness and Strain Rate Sensitivity of Cu–Al/Al Nanostructured Multilayers

Cu-Al/Al nanostructured metallic multilayers with Al layer thickness hAl varying from 5 to 100 nm were prepared, and their mechanical properties and deformation behaviors were studied by nanoindentation testing. The results showed that the hardness increased drastically with decreasing hAl down to about 20 nm, whereafter the hardness reached a plateau that approaches the hardness of the alloyed Cu-Al monolithic thin films. The strain rate sensitivity （SRS, m）, however, decreased monotonically with reducing hAl. The layer thickness-dependent strengthening mechanisms were discussed, and it was revealed that the alloyed Cu-Al nanolayers dominated at hAl≤ 20 nm, while the crystalline Al nanolayers dominated at hAl 〉 20 nm. The plastic deformation was mainly related to the ductile Al nanolayers, which was responsible for the monotonic evolution of SRS with hAl. In addition, the hAFdependent hardness and SRS were quanti- tatively modeled in light of the strengthening mechanisms at different length scales.

A molecular dynamics study on formation of the self-accommodation microstructure during phase transformation

Self-accommodation microstructure,a typical crystallographic texture developed from phase transformation,is often observed in various alloys.In this work,a molecular dynamics simulation was conducted to reveal the fine details of self-accommodation microstructure evolution during the phase transformation from austenite to ferrite in pure iron.The growth and shrinkage of ferrite grains with different orientation relationships(ORs)are interpreted based on the analysis combining the elastic interaction energy and the interfacial energy.It was found that the strain energy determines the priority of potential ORs,while the interfacial energy selects the specific preferred ORs to form.The present atomistic process and energetic interpretation of the self-accommodation microstructure provide helpful insight into phase transformation textures observed in various alloys.

Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems:A molecular dynamics study

α/β(hcp/bcc)interfaces are of great importance in the microstructure development and the mechanical properties of titanium and zirconium alloys.This work contributes to the study of interface energetics and interfacial structures of the precipitate in the hcp/bcc system based on a simulation study using molecular statics(MS)and molecular dynamics(MD).The input orientation relationship(OR)was calculated based on the O-line criterion.Based on the energy of the interfaces containing the invariant line(IL),two preferred facets were determined by the Wulff construction,which explained the observed orientations of the habit plane(HP)and the side facet(SF).The deviation of the observed precipitate morphology from the equilibrium shape was discussed in terms of interface kinetics.The structures of the interfaces surrounding a three-dimensional(3 D)precipitate,including the preferred facets and the end face,were obtained at the atomic level.The simulated dislocation structures and atomic structures in these interfaces are in good agreement with those of the experimental observations for Ti-Cr alloys.A method was suggested for modifying the O-cell structure with the guidance of the relaxed structure,yielding consistency between the calculated dislocation structure based on the generalized O-element approach and the simulation results.