Mechanism study of aging oil demulsification and dehydration under ultrasonic irradiation.

With the tertiary oil recovery in the oilfield, the content of aging oil emulsion with high water content and complex components has become more prevalent, so it is crucial for aging oil to break the emulsification. In this paper, the experimental laws of water content are explored under the conditions of different transducer input powers through the ultrasonic reforming of aging oil, and the microscopic topography, particle size, components, etc. of oil samples before and after the irradiation of ultrasound are characterized through the microscopic analysis, particle size analysis and component analysis and other ways. The results show that the oil samples achieve the effect of demulsification and dehydration in the presence of ultrasonic cavitation effect, with a maximum dehydration rate of 98.24 %, and that the dehydration rate follows an "M-type" trend with the increase of power. The results of microscopic and particle size analyses demonstrate that ultrasonic irradiation destabilizes the oil-water interfacial membrane, and causes droplets of different sizes to collide, agglomerate, and settle. It was also observed that the droplets of the emulsion system are more evenly distributed and the intervals are increased. Furthermore, we hypothesize that ultrasound may be less irreversible in demulsification and dehydration of aging oil.

Construction of an Angular Tricyclic Benzofuran Skeleton Using the C-H Activation Strategy.

A protocol for the construction of an angular tricyclic benzofuran skeleton based on the C-H activation strategy has been established. Different phthalide lactones on this skeleton can be easily assembled with various side chains by using C-H activation with aldehydes and subsequent reduction. This skeleton provides a versatile and crucial motif for the total synthesis of naturally occurring angular tricyclic benzofurans and their derivatives. Based on this protocol, the improved total syntheses of daldinin A and annullatin D were achieved in yields of 17.3 and 7.6%, respectively.

A strategy for the preparation of super-hydrophilic molybdenum disulfide composites applied to remove uranium from wastewater.

Due to the radioactivity of uranium, the discharged nuclear wastewater not only causes certain damage to the ecology, but also causes certain harm to human life and health. Adsorption is considered to be one of the most effective ways to remove uranium. In this paper, a kind of MoS2 adsorbent was prepared by the solid phase synthesis method and functionalized with NiCo-LDH. The raw materials of MoS2 are cheap and easy to obtain, and the preparation conditions are simple, and large quantities can be obtained without limitations. MoS2 functionalized with NiCo-LDH provides more adsorption sites for the adsorbent and at the same time improves the hydrophilicity of the adsorbent, so that the active sites can fully combine with uranyl ions. The maximum adsorption capacity of the Langmuir isothermal adsorption model is 492.83 mg g-1. The selective adsorption capacity of uranium can reach 76.12% in the multi-ion coexistence system. By analyzing the adsorption mechanism with FT-IR and XRD, it is believed that on the one hand, UO22+ forms a covalent bond with Mo in MoS2 and coordinates with S on the surface of MoS2. On the other hand, UO22+ enters the NiCo-LDH layer for ion exchange with NO3- and coordinates with -OH on the surface of NiCo-LDH. The successful preparation of the MoS2/NiCo-LDH composite provides a certain application prospect for the uranium adsorption field.

Lysine-Specific Demethylase 1 Inhibitors: A Comprehensive Review Utilizing Computer-Aided Drug Design Technologies.

Lysine-specific demethylase 1 (LSD1/KDM1A) has emerged as a promising therapeutic target for treating various cancers (such as breast cancer, liver cancer, etc.) and other diseases (blood diseases, cardiovascular diseases, etc.), owing to its observed overexpression, thereby presenting significant opportunities in drug development. Since its discovery in 2004, extensive research has been conducted on LSD1 inhibitors, with notable contributions from computational approaches. This review systematically summarizes LSD1 inhibitors investigated through computer-aided drug design (CADD) technologies since 2010, showcasing a diverse range of chemical scaffolds, including phenelzine derivatives, tranylcypromine (abbreviated as TCP or 2-PCPA) derivatives, nitrogen-containing heterocyclic (pyridine, pyrimidine, azole, thieno[3,2-b]pyrrole, indole, quinoline and benzoxazole) derivatives, natural products (including sanguinarine, phenolic compounds and resveratrol derivatives, flavonoids and other natural products) and others (including thiourea compounds, Fenoldopam and Raloxifene, (4-cyanophenyl)glycine derivatives, propargylamine and benzohydrazide derivatives and inhibitors discovered through AI techniques). Computational techniques, such as virtual screening, molecular docking and 3D-QSAR models, have played a pivotal role in elucidating the interactions between these inhibitors and LSD1. Moreover, the integration of cutting-edge technologies such as artificial intelligence holds promise in facilitating the discovery of novel LSD1 inhibitors. The comprehensive insights presented in this review aim to provide valuable information for advancing further research on LSD1 inhibitors.

Ursolic acid alleviates chronic prostatitis via regulating NLRP3 inflammasome-mediated Caspase-1/GSDMD pyroptosis pathway.

Ursolic acid (UA) is a naturally occurring pentacyclic triterpenoid widely found in fruits and vegetables. It has been reported that UA has anti-inflammatory effects. However, its efficacy and mechanism of action in the treatment of chronic prostatitis (CP) remain unclear. This study aimed to investigate the efficacy of UA treatment in CP and further explore the underlying mechanism. CP rat and pyroptosis cell models were established in vivo and in vitro, respectively. The efficacy of UA in inhibiting CP was evaluated via haematoxylin-eosin (HE) staining and measurement of inflammatory cytokines. RNA sequencing and molecular docking were used to predict the therapeutic targets of UA in CP. The expression of pyroptosis-related proteins was examined using various techniques, including immunohistochemistry, immunofluorescence, and flow cytometry. UA significantly ameliorated pathological damage and reduced the levels of proinflammatory cytokines in the CP model rats. RNA sequencing analysis and molecular docking suggested that NLRP3, Caspase-1, and GSDMD may be key targets. We also found that UA decreased ROS levels, alleviated oxidative stress, and inhibited p-NF-κB protein expression both in vivo and in vitro. UA improved pyroptosis morphology as indicated by electron microscope and inhibited the expression of the pyroptosis-related proteins NLRP3, Caspase-1, ASC, and GSDMD, reversed the levels of IL-1ß, IL-18, and lactate dehydrogenase in vivo and in vitro. UA can mitigate CP by regulating the NLRP3 inflammasome-mediated Caspase-1/GSDMD pathway. Therefore, UA may be a potential for the treatment of CP.

Regioselective synthesis of indazolo[2,3-a]quinazolines enabled by I2/S-facilitated annulation relay dehydrogenative aromatization of cyclohexanones.

A method for concise and efficient synthesis of indazolo[2,3-a]quinazolines has been developed via a sequential annulation of 3-aminoindazoles and dehydrogenative aromatization of cyclohexanones. This high regioselectivity is attributed to the fact that the Mannich reaction is superior to the aldol reaction in this system. It is worth mentioning that this convenient process is successfully extended to 3-aminopyrazoles for assembling another class of medicinally prevalent pyrazolo[1,5-a]quinazolines.

Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil/Water Interface through Molecular Dynamics Simulations.

Cardanol is a green biosurfactant with broad application prospects, which is expected to be used to enhance oil recovery (EOR). This paper designed two types of surfactants (extended and nonextended), including six kinds of nonionic and anion-nonionic surfactants. The position changes of PO and EO chains and the effects of different hydrophilic groups on the interface properties were studied with molecular dynamics simulations by constructing a model of crude oil (containing four components) and water molecules. The results of interfacial tension and solvent-accessible surface area showed that the interfacial properties of sulfate were better than those of sulfonates and nonionic surfactants. Meanwhile, the interface properties of nonextended surfactants were better than those of extended surfactants. The gyration radius (Rg) and tilt angle data demonstrated that when EO chains were located between hydrophobic groups and PO chains (nonextended surfactants), the adsorption capacity of surfactants at crude oil and water interfaces could be effectively improved. The radial distribution function of the hydrophilic group and hydrophobic group of surfactants with water molecules and four components of the crude oil molecule, respectively, explained that surfactants (8EO8POSO4) had better emulsification performance when the intermolecular interactions between crude oil and water two phases were relatively balanced. This study provides a theoretical reference for the design of oil-displacement surfactants and the mechanism analysis of emulsification properties.

Mechanism of Shugan Yidan fan, a Chinese herbal formula, in rat model of premature ejaculation.

BACKGROUND: Premature ejaculation (PE) is one of the most common forms of sexual dysfunction in men, and multimodal therapeutic regimens should be considered to treat the condition. We developed a Chinese medicine herbal medicine, Shugan Yidan fang that had a significant clinical effect on PE patients, extending the time between penetration and ejaculation. However, the mechanism of this formula remains unclear. There is evidence that PE is associated with peripheral neuropathology, and the actions of dopamine (DA) and 5-hydroxytryptamine (5-HT). The aim of this study was to investigate the mechanism of Shugan Yidan fang's effect on PE through the relationship between sexual behavioristics and the level of neurotransmitters and dopamine receptors (DARs). RESULTS: We showed that the male PE groups had a significant PE phenotype compared to healthy rats. Treatment with Shugan Yidan fang improved the behavioristics of the PE rats, and reduced the expression of DAR mRNA and protein while improving dopamine transporter levels. CONCLUSIONS: Our study provided evidence for the beneficial effect of Shugan Yidan fang in PE therapy, and proposed a preliminary potential mechanism for the clinical application of the formula.

RéSUMé: CONTEXTE: L'éjaculation précoce (EP) est l'une des formes les plus courantes de dysfonction sexuelle chez les hommes, et des régimes thérapeutiques multimodaux doivent être envisagés pour traiter la maladie. Nous avons développé une phytothérapie de médecine chinoise, dénommée Shugan Yidan fang, qui a eu un effet clinique significatif sur les patients atteints d'EP, prolongeant le temps entre la pénétration et l'éjaculation. Le mécanisme d'action de cette formule reste cependant flou. Il existe des preuves que l'EP est associée à une neuropathologie périphérique et aux actions de la dopamine (DA) et de la 5-hydroxytryptamine (5-HT). Le but de cette étude était d'étudier le mécanisme de l'effet de Shugan Yidan sur l'EP à travers la relation entre les comportements sexuels et le niveau de neurotransmetteurs et de récepteurs de la dopamine (DAR). RéSULTATS: Nous avons montré que les groupes PE mâles avaient un phénotype PE significatif par rapport aux rats sains. Le traitement avec Shugan Yidan fang a amélioré les comportements sexuels des rats PE et a réduit l'expression de l'ARNm DAR et des protéines, tout en améliorant les niveaux de de transporteurs de la dopamine. CONCLUSIONS: Notre étude a fourni des preuves de l'effet bénéfique du Shugan Yidan dans la thérapie de la PE, et a proposé un mécanisme potentiel préliminaire pour l'application clinique de la formule.

Efficient capture of uranium by a hydroxyapatite-modified polyethyleneimine@carbon nanotube composite from radioactive nuclear waste.

The toxicity and radioactivity of uranium (U)-containing wastewater pose a serious threat to the environment of humans, animals, and plants. It is necessary to remove U from contaminated wastewater. With high adsorption capacity and fast adsorption rate, a composite CNT-P/HAP, which comprises carbon nanotubes (CNT) modified with polyethyleneimine (PEI), was functionalized further by hydroxyapatite (HAP) using the hydrothermal method. Adsorption experiments indicated that the optimal performance for CNT-P/HAP was 1330.64 mg g-1 of adsorption capacity and 40 min of adsorption equilibrium at a pH of 3. In addition, the adsorption capacity of CNT-P/HAP was over 2 times that of HAP at a pH of 7. The synergistic effect in both synthesis and adsorption gave CNT-P/HAP an excellent adsorption capacity for U. The XRD and FT-IR analysis indicated that the adsorption mechanism of CNT-P/HAP for U is decided by the pH of the solution. CNT-P/HAP could be used in multiple conditions to remediate U-containing wastewater.

Corrosion Behavior on 20# Pipeline Steel by Sulfate-Reducing Bacteria in Simulated NaCl Alkali/Surfactant/Polymer Produced Solution.

The corrosion behavior of sulfate-reducing bacteria (SRB) on 20# carbon steel in the NaCl alkali-surfactant-polymer (ASP) flooding system was studied by scanning electron microscopy, electrochemical measurement, X-ray photoelectron spectroscopy, and laser confocal microscopy. The results showed that the presence of SRB results in a large viscosity loss of the system. SRB can use hydrolyzed polyacrylamide (HPAM) as a nutrient to grow, and the number of SRB remained at a high level after 15 days. Weight loss and electrochemical tests indicated that SRB promoted corrosion of pipeline steel. The corrosion of carbon steel in the early stage of immersion was inhibited by the biofilm formed on the surface, and the thick biofilm in the later stage of immersion caused serious pitting corrosion. The localized corrosion caused by SRB was not inhibited by HPAM and sodium petroleum sulfonate (surfactant) adsorbed on the surface.

Identification and immuno-infiltration analysis of cuproptosis regulators in human spermatogenic dysfunction.

Introduction: Cuproptosis seems to promote the progression of diverse diseases. Hence, we explored the cuproptosis regulators in human spermatogenic dysfunction (SD), analyzed the condition of immune cell infiltration, and constructed a predictive model. Methods: Two microarray datasets (GSE4797 and GSE45885) related to male infertility (MI) patients with SD were downloaded from the Gene Expression Omnibus (GEO) database. We utilized the GSE4797 dataset to obtain differentially expressed cuproptosis-related genes (deCRGs) between SD and normal controls. The correlation between deCRGs and immune cell infiltration status was analyzed. We also explored the molecular clusters of CRGs and the status of immune cell infiltration. Notably, weighted gene co-expression network analysis (WGCNA) was used to identify the cluster-specific differentially expressed genes (DEGs). Moreso, gene set variation analysis (GSVA) was performed to annotate the enriched genes. Subsequently, we selected an optimal machine-learning model from four models. Finally, nomograms, calibration curves, decision curve analysis (DCA), and the GSE45885 dataset were utilized to verify the predictions' accuracy. Results: Among SD and normal controls, we confirmed that there are deCRGs and activated immune responses. Through the GSE4797 dataset, we obtained 11 deCRGs. ATP7A, ATP7B, SLC31A1, FDX1, PDHA1, PDHB, GLS, CDKN2A, DBT, and GCSH were highly expressed in testicular tissues with SD, whereas LIAS was lowly expressed. Additionally, two clusters were identified in SD. Immune-infiltration analysis showed the existing heterogeneity of immunity at these two clusters. Cuproptosis-related molecular Cluster2 was marked by enhanced expressions of ATP7A, SLC31A1, PDHA1, PDHB, CDKN2A, DBT, and higher proportions of resting memory CD4+ T cells. Furthermore, an eXtreme Gradient Boosting (XGB) model based on 5-gene was built, which showed superior performance on the external validation dataset GSE45885 (AUC = 0.812). Therefore, the combined nomogram, calibration curve, and DCA results demonstrated the accuracy of predicting SD. Conclusion: Our study preliminarily illustrates the relationship between SD and cuproptosis. Moreover, a bright predictive model was developed.

Design, synthesis, and biological evaluation of novel napabucasin-melatonin hybrids as potent STAT3 inhibitors.

The current work developed diverse novel napabucasin-melatonin hybrids as potent STAT3 inhibitors. Several biological studies have suggested many compounds demonstrating potent inhibition against different tumor cells. Among these, compound 7e depicted enhanced inhibition against HepG2, MDA-MB-231, and A549 cells than napabucasin, with IC50 values of 1.06, 1.38, and 1.3 µM, respectively. Based on fluorescence polarization analysis, compound 7e was bound to the SH2 domain in STAT3, with an IC50 value of 12.95 µM. Molecular docking further confirmed the 7e binding mode inside the SH2 domain of STAT3. Further mechanistic studies indicated that 7e inhibited the activation of STAT3 (Y705), and thus reduced the expression of STAT3 downstream genes (CyclinD1, Bcl-2 and c-Myc) instead of affecting p-STAT1 expression. Meanwhile, the phosphorylation levels of its upstream kinases JAK2 and bypass kinase Erk1/2 remain unaffected. Simultaneously, 7e induced cancer cell apoptosis in a concentration-dependent manner. Significantly, 20 mg/kg (i.p.) compound 7e suppressed the mouse HepG2 xenograft development in vivo without body weight loss, suggesting that it could be an effective antitumor agent.

Danggui Buxue decoction alleviates cyclophosphamide-induced myelosuppression by regulating ß-hydroxybutyric acid metabolism and suppressing oxidative stress.

CONTEXT: Danggui Buxue Decoction (DBD) is an effective complementary medicine in alleviating myelosuppression after chemotherapy (MAC). However, its mechanism of action is elusive. OBJECTIVE: To illustrate that regulating ß-hydroxybutyric acid (ß-OHB) metabolism and suppressing oxidative stress could be a potential mechanism of action for DBD in alleviating MAC. MATERIALS AND METHODS: After HPLC quantification and dose testing (3, 6 and 10 g/kg, gavage) of DBD, Sprague-Dawley rats were divided into control, cyclophosphamide (CTX) (30 mg/kg CTX for 5 days, intraperitoneal administration) and CTX + DBD groups (6 g/kg DBD for 14 days, gavage). Blood cell counts, thigh bone histological examination, ß-OHB levels, oxidative stress indices and HDAC1 activity were tested. The biological function of ß-OHB was verified in vitro (hBMSC cells were incubated in culture mediums that contained 40 µM CTX and ß-OHB in 0, 1, 2.5, 5, 10 mM) and in vivo (MAC rat model, 3 g/kg ß-OHB for 14 days, gavage). RESULTS: Rats in the CTX + DBD group showed upregulated blood cell counts (118-243%), ß-OHB levels (495 nmol/mL in blood, 122 nmol/mg in marrow supernatant) and downregulated HDAC1 activity (59%), and oxidative stress indices (60-85%). In vitro, 5 mM ß-OHB improved hBMSC cell migration (123%) and proliferation (131%). In vivo, rats treated with 3 g/kg ß-OHB showed upregulated blood cell counts (121-182%) and downregulated HDAC1 activity (64%) and oxidative stress indices (65-83%). DISCUSSION AND CONCLUSIONS: DBD, a traditional Chinese medicine, alleviates MAC by intervening in ß-OHB metabolism and oxidative stress.

Photocatalyst-free visible-light-induced highly selective acylation of purine nucleosides at the C6 position.

A protocol for visible-light-induced C-H acylation selectively at the C6 position of purine nucleosides with aldehydes under photocatalyst-free conditions was established herein. This protocol allows the green, mild, and efficient functionalization of various purine nucleosides with a broad range of alkyl and aryl aldehydes.

Relationship between pyroptosis-mediated inflammation and the pathogenesis of prostate disease.

The largest solid organ of the male genitalia, the prostate gland, is comprised of a variety of cells such as prostate epithelial cells, smooth muscle cells, fibroblasts, and endothelial cells. Prostate diseases, especially prostate cancer and prostatitis, are often accompanied by acute/chronic inflammatory responses or even cell death. Pyroptosis, a cell death distinct from necrosis and apoptosis, which mediate inflammation may be closely associated with the development of prostate disease. Pyroptosis is characterized by inflammasome activation via pattern recognition receptors (PRR) upon recognition of external stimuli, which is manifested downstream by translocation of gasdermin (GSDM) protein to the membrane to form pores and release of inflammatory factors interleukin (IL)-1ß and IL-18, a process that is Caspase-dependent. Over the past number of years, many studies have investigated the role of inflammation in prostate disease and have suggested that pyroptosis may be an important driver. Understanding the precise mechanism is of major consequence for the development of targeted therapeutic strategies. This review summarizes the molecular mechanisms, regulation, and cellular effects of pyroptosis briefly and then discuss the current pyroptosis studies in prostate disease research and the inspiration for us.

Deaminative Cyclization of Tertiary Amines for the Synthesis of 2-Arylquinoline Derivatives with a Nonsubstituted Vinylene Fragment.

With triethylamine as a vinylene source, a convenient protocol for the regioselective synthesis of ß,γ-nonsubstituted 2-arylquinolines from aldehydes and arylamines has been accomplished. The deaminative cyclization is also extended to long-chain tertiary alkylamines, enabling diverse alkyl groups to be concurrently installed into the pyridine rings. This process demonstrates a new conversion pathway for the simultaneous dual C(sp3)-H bond functionalization of tertiary amines, wherein the transient acyclic enamines generated in situ undergo the Povarov reaction.

[Discussion on the biological basis of chronic prostatitis based on the "brain-centre-kidney-vessel" axis].

Chronic prostatitis is a common disease in male clinics. The theory of "brain-centre-kidney-vessel" axisis based on the basic theories of traditional Chinese medicine, the pathogenesis of modern men's diseases, and the theory of traditional Chinese medicine in men's medicine proposed by clinical practice. It takes the "brain-heart-kidney-vessel" axis as the entry point, the use of the vessel as the core pathogenesis, the meridians as the link, and the dysfunction of the brain, heart, and kidneys as the important conditions, and proposes that the biological basis between chronic prostatitis and the "brain-heart-kidney-vessel" axis is related to neurological, endocrine, and immunological disorders, as well as the biological basis of the "brain-heart-kidney-vessel" axis. It is also suggested that the biological basis between chronic prostatitis and the "brain-heart-kidney-sperm chamber" axis is related to the nerves, endocrine, immune and microenvironment. Through in-depth study of the biological basis of the "brain-cardiac-kidney-peritoneum" axis, we can better understand the pathogenesis of chronic prostatitis and provide reference for future clinical treatment.

Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation.

Lysine-specific demethylase 1 (LSD1) is a histone-modifying enzyme, which is a significant target for anticancer drug research. In this work, 40 reported tetrahydroquinoline-derivative inhibitors targeting LSD1 were studied to establish the three-dimensional quantitative structure-activity relationship (3D-QSAR). The established models CoMFA (Comparative Molecular Field Analysis (q2 = 0.778, Rpred2 = 0.709)) and CoMSIA (Comparative Molecular Similarity Index Analysis (q2 = 0.764, Rpred2 = 0.713)) yielded good statistical and predictive properties. Based on the corresponding contour maps, seven novel tetrahydroquinoline derivatives were designed. For more information, three of the compounds (D1, D4, and Z17) and the template molecule 18x were explored with molecular dynamics simulations, binding free energy calculations by MM/PBSA method as well as the ADME (absorption, distribution, metabolism, and excretion) prediction. The results suggested that D1, D4, and Z17 performed better than template molecule 18x due to the introduction of the amino and hydrophobic groups, especially for the D1 and D4, which will provide guidance for the design of LSD1 inhibitors.

[Research progress of Angelicae Sinensis Radix and predictive analysis on its quality markers].

Angelicae Sinensis Radix, as a medicinal and edible Chinese medicinal herb, is widely used in clinical practice. It is mainly cultivated in Minxian, Tanchang, Zhangxian and Weiyuan counties of Gansu province. In recent years, with the comprehensive and in-depth study of Angelicae Sinensis Radix in China and abroad, its chemical composition, pharmacological effects and application and development have attracted much attention. In this study, the chemical composition, traditional efficacy, and modern pharmacological effects of Angelicae Sinensis Radix were summarized. On this basis, combined with the core concept of quality markers(Q-markers), the Q-markers of Angelicae Sinensis Radix were discussed from the aspects of mass transfer and traceability and chemical composition specificity, availability, and measurability, which provided scientific basis for the quality evaluation of Angelicae Sinensis Radix.