Exploring the potential mechanism of Taohong Siwu decoction in the treatment of avascular necrosis of the femoral head based on network pharmacology and molecular docking.

Based on network pharmacology and molecular docking, this study seeks to investigate the mechanism of Taohong Siwu decoction (THSWD) in the treatment of avascular necrosis of the femoral head (AVNFH). The Traditional Chinese Medicine Systems Pharmacology database was used in this investigation to obtain the active ingredients and related targets for each pharmaceutical constituent in THSWD. To find disease-related targets, the terms "avascular necrosis of the femoral head," "necrosis of the femoral head," "steroid-induced necrosis of the femoral head," "osteonecrosis," and "avascular necrosis of the bone" were searched in the databases DisGeNET, GeneCards, Comparative Toxicogenomics Database, and MalaCards. Following the identification of the overlap targets of THSWD and AVNFH, enrichment analysis using gene ontology, Kyoto Encyclopedia of Genes and Genomes, Reactome, and WikiPathways was conducted. The "THSWD-drug-active compound-intersection gene-hub gene-AVNFH" network and protein-protein interaction network were built using Cytoscape 3.9.1 and string, and CytoHubba was used to screen hub genes. The binding activities of hub gene targets and key components were confirmed by molecular docking. 152 prospective therapeutic gene targets were found in the bioinformatics study of ONFH treated with THSWD, including 38 major gene targets and 10 hub gene targets. The enrichment analysis of 38 key therapeutic targets showed that the biological process of gene ontology analysis mainly involved cytokine-mediated signaling pathway, angiogenesis, cellular response to reactive oxygen species, death-inducing signaling complex. The Kyoto Encyclopedia of Genes and Genomes signaling pathway mainly involves TNF signaling pathway, IL-17 signaling pathway, and the Recactome pathway mainly involves Signaling by Interleukins, Apoptosis, and Intrinsic Pathway for Apoptosis. WikiPathways signaling pathway mainly involves TNF-related weak inducer of apoptosis signaling pathway, IL-18 signaling pathway. According to the findings of enrichment analysis, THSWD cured AVNFH by regulating angiogenesis, cellular hypoxia, inflammation, senescence, apoptosis, cytokines, and cellular proliferation through the aforementioned targets and signaling pathways. The primary component of THSWD exhibits a strong binding force with the key protein of AVNFH. This study sheds new light on the biological mechanism of THSWD in treating AVNFH by revealing the multi-component, multi-target, and multi-pathway features and molecular docking mechanism of THSWD.

Mechanism of Liuwei Dihuang Pills in treating osteoporosis based on network pharmacology.

Osteoporosis is a prevalent age-related disease that poses a significant public health concern as the population continues to age. While current treatments have shown some therapeutic benefits, their long-term clinical efficacy is limited by a lack of stable curative effects and significant adverse effects. Traditional Chinese Medicine has gained attention due to its positive curative effects and fewer side effects. Liuwei Dihuang Pill has been found to enhance bone mineral density in patients with osteoporosis and rats, but the underlying mechanism is not yet clear. To shed more light on this problem, this study aims to explore the pharmacological mechanism of Liuwei Dihuang Pill in treating osteoporosis using network pharmacology and molecular docking. The findings indicate that Liuwei Dihuang Pills treat osteoporosis through various targets and channels. Specifically, it mainly involves TNF, IL17, and HIF-1 signaling pathways and helps regulate biological processes such as angiogenesis, apoptosis, hypoxia, and gene expression. Furthermore, molecular docking demonstrates excellent binding properties between the drug components and key targets. Therefore, this study offers a theoretical foundation for understanding the pharmacological mechanism and clinical application of Liuwei Dihuang Pills in treating osteoporosis more comprehensively.

Network pharmacological analysis on the mechanism of Coix seed decoction for osteoarthritis of the knee.

Based on network pharmacology methods, we explored the mechanism of the classic Chinese medicine formula Coix seed decoction (CSD) in treating knee osteoarthritis (KOA). We searched each single drug in the CSD in the traditional Chinese medicine systematic pharmacology database in turn to obtain information on the active ingredients and target proteins of the CSD, and obtain the name of the genes corresponding to the target proteins through the UniProt database. We collected KOA-related genes from DisGeNET, GeneCards, comparative toxicogenomics database, and MalaCards database. The Venny online tool identified potential therapeutic targets by intersecting CSD and KOA target genes, while gene ontology and Kyoto encyclopedia of genes and genomes analysis was performed using the Oebiotech Cloud Platform. A protein-protein interaction network was established using the String database; a "CSD-active ingredient-target gene-KOA" network plot was constructed using Cytoscape 3.9.1 software and screened for key targets and hub targets. Finally, molecular docking was performed for hub genes with high Degree values. A total of 227 effective target genes for CSD and 8816 KOA-related target genes were obtained, as well as 191 cross-target genes for CSD and KOA. We screened 37 key gene targets and identified the top 10 hub target genes in descending order of Degree value using protein-protein interaction and Cytoscape 3.9.1 software (TNF, IL-6, MMP-9, IL-1ß, AKT-1, VEGFα, STAT-3, PTGS-2, IL-4, TP53). Gene ontology analysis showed that the biological process of CSD treatment of KOA mainly involves cytokine-mediated signaling pathway, negative regulation of apoptotic process, cellular response to hypoxia, cellular response to cadmium ion, response to estradiol, and extrinsic apoptotic signaling pathway in absence of ligand. Kyoto encyclopedia of genes and genomes analysis revealed major signaling pathways including Cellular senescence, TNF signaling pathway, and PI3K-Akt signaling pathway. The molecular docking results show that the core components bind well to the core targets. In conclusion, CSD may exert therapeutic effects on KOA by inhibiting pathological processes such as inflammatory response, apoptosis, cellular senescence, and oxidative stress.

Pharmacognostic standardization and machine learning-based investigations on Akebia quinata and Akebia trifoliata.

Currently, Akebiae Caulis is being used in clinical practice, but there are few reseaches on its different varieties. To ensure the accuracy and effectiveness of clinical practice, this study distinguished the Akebia quinata (Thunb.) Decne. and Akebia trifoliata (Thunb.) Koidz, using organoleptic evaluation, microscopic observation, fluorescence reaction, physicochemical properties, thin-layer chromatography, IR spectroscopy, HPLC, four machine learning models, and in vitro antioxidant methods. Analysis of the powders of these two varieties using optical microscopy revealed the presence of starch granules, cork cells, crystal fibers, scalariform vessels, and wood fibers. Scanning electron microscopy revealed the presence of scalariform vessels, pitted vessels, wood fibers, and calcium oxalate crystals. Several tissues, including the cork layer, fiber population, cortex, phloem, pith, xylem, and ray, were found in the transverse section. In addition, thin-layer chromatography was used to identify two components: oleanolic acid and calceolarioside B; 11 common peaks were identified in 15 batches of SAQ and 5 batches of SAT by using HPLC. Support vector machine, BP neural networks, and GA-bp neural networks were able to predict 100% accurately of the different origins of stem of Akebia quinate (Thunb.) Decne (SAQ) and Akebia trifoliata (Thunb.) Koidz (SAT). Extreme learning machine achieved a correct rate of 87.5%. Meanwhile, Fourier-transform infrared spectroscopy fingerprint identified nine characteristic absorption peaks of the secondary metabolites of SAQ and SAT. 2,2-Diphenyl-1-1-picrylhydrazyl experiment revealed that the IC50 values of SAQ and SAT extracts were 155.49 and 128.75 µg/ml, respectively. For the 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) assay, the IC50 value of SAT extract was found to be 269.24 µg/ml, which was lower than that of SAQ extract (IC50 = 358.99 µg/ml). This study successfully used different methods to differentiate between A. quinata (Thunb.) Decne. and A. trifoliata (Thunb.) Koidz., to help decide on which type to use for clinical application.

Artificial neural network model- and response surface methodology-based optimization of Atractylodis Macrocephalae Rhizoma polysaccharide extraction, kinetic modelling and structural characterization.

Atractylodis Macrocephalae Rhizoma (AMR) is the dried rhizome of Atractylodes macrocephala Koidz, which is widely used in the development of health products. AMR contains a large number of polysaccharides, but at present there are fewer applications for these polysaccharides. In this study, the effects of different extraction methods on the Atractylodis Macrocephalae Rhizoma polysaccharide (AMRP) yield were investigated, and the conditions for ultrasound-assisted extraction were optimized by response surface methodology (RSM) and three neural network models (BP neural network, GA-BP neural network and ACO-GA-BP neural network). The best conditions were a liquid-to-solid ratio of 17 mL/g, ultrasonic power of 400 W, extraction temperature of 72 °C, and extraction time of 40 min, which yielded 31.31% AMRP. The kinetic equation of AMRP was determined and compared with the results predicted by three neural network models. It was finally determined that the extraction conditions, kinetic processes and kinetic equation predicted by the GA-ACO-BP neural network were optimal. In addition, AMRP was characterized using SEM, FTIR, HPLC, UV, XRD, and NMR, and the structural study revealed that AMRP has a rough exterior and a porous interior; moreover, it contains high levels of glucose (5.07%), arabinose (0.80%), and galactose (0.74%). AMRP has three crystal structures, consisting of two ß-type monosaccharides and one α-type monosaccharide. Additionally, the effectiveness of AMRP as an antioxidant was demonstrated in an in vitro experiment.

Network Pharmacology, Molecular Docking, and Molecular Dynamic-Based Investigation on the Mechanism of Compound Chrysanthemum in the Treatment of Asthenopia.

As a clinical empirical prescription for ophthalmology, compound chrysanthemum has been used gradually and has a good effect on eye fatigue. However, the detailed mechanisms of antiasthenopia have not been studied. In order to clarify the mechanisms of the compound chrysanthemum in the treatment of asthenopia, network pharmacology was combined with experimental study in this paper. A total of 593 genes and 39 active chemicals were identified, and both were considered to be essential to the advancement of asthenopia research. The results of the molecular docking analysis demonstrated a certain affinity between PRKACA, PRKCA, PRKCB, and their related compounds; molecular dynamic simulations assessed the stability of these receptors and ligands. The effects of compound chrysanthemum extract on ciliary muscle were studied in vitro and in vivo. By using the MTT assay, compound chrysanthemum extracts (50, 100, 200, 400, and 800 g·mL-1) showed no effect on the proliferation of rCSMCs for 24 and 48 hours. It raised nitric oxide and decreased Ca2+ in ciliary muscle cells isolated from the eyeballs of rats. Besides, compound chrysanthemum extract had a direct relaxing effect on the isolated gastric smooth muscle of rats by reducing the contractile tension. Furthermore, in vivo experiment results showed that, compared to the incandescent lamp-irradiated rats (model group), SD rats treated with compound chrysanthemum extracts (660 mg·kg-1 and 1320 mg·kg-1, orally) displayed considerably retracted pupils and increased NO content. It is also found that compound chrysanthemum extract can downregulate the mRNA expression of PKA and PKC in the calcium signaling pathway. Overall, our results suggested that compound chrysanthemum extract may lessen visual fatigue through multiple components, multiple targets, and multiple pathways.

Dispositional mindfulness and self-referential neural activity during the resting state.

Mindfulness-based interventions have been shown to impact a broad range of outcomes including enhanced attention, memory, and self-regulation. Previously, mindfulness training has been negatively correlated with brain activity across the default mode network nodes following mindfulness-based practice. Currently, little research has been done to understand the neural basis of differences in mindfulness levels in untrained individuals. In this study, we explored the relationship between the amplitude of low-frequency fluctuation (ALFF) and fractional ALFF (fALFF) during the resting state and the level of dispositional mindfulness, which was measured by using the Five Facet Mindfulness Questionnaire (FFMQ). The results showed that the total scores on the FFMQ were negatively correlated with the spontaneous activation of left premotor cortex. This indicates that individuals with higher levels of dispositional mindfulness might require less effort to control their irrelevant motor responses.

Neural oscillations associated with auditory duration maintenance in working memory.

The neural representation of auditory duration remains unknown. Here, we used electroencephalogram (EEG) recordings to investigate neural oscillations during the maintenance of auditory duration in working memory (WM). EEG analyses indicated that the auditory duration length was not associated with changes in the theta band amplitude, whereas the alpha band amplitudes during 3-s and 4-s auditory duration conditions were lower than during the 1-s and 2-s conditions. Moreover, the alpha band amplitude and accuracy were positively correlated in the 2-s duration condition. We also found that the neural representation of auditory duration is segmented, with a critical threshold point of approximately 2 s, which is shorter than that for visual duration (3 s). The results emphasised the involvement of the alpha band in auditory duration maintenance in WM. Our study's findings indicate that different internal representations of auditory durations are maintained in WM below and above 2 s from the perspective of electrophysiology. Additionally, the critical threshold point is related to the sensory modality of duration.