Drug repurposing offers a viable strategy for discovering new drugs and therapeutic targets through the analysis of drug-gene interactions. However, traditional experimental methods are plagued by their costliness and inefficiency. Despite graph convolutional network (GCN)-based models' state-of-the-art performance in prediction, their reliance on supervised learning makes them vulnerable to data sparsity, a common challenge in drug discovery, further complicating model development.
View Article and Find Full Text PDFNon-coding RNAs (ncRNAs) play a critical role in the occurrence and development of numerous human diseases. Consequently, studying the associations between ncRNAs and diseases has garnered significant attention from researchers in recent years. Various computational methods have been proposed to explore ncRNA-disease relationships, with Graph Neural Network (GNN) emerging as a state-of-the-art approach for ncRNA-disease association prediction.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2020
Coarse-grained (CG) non-equilibrium molecular dynamics simulation was used to study the thermal conductivity of a cross-linked network composed of epoxy resin (E51) and polyether amine (PEA). By probing the mechanism of heat transfer in the cross-linked epoxy resin, we systematically explored the effects of the crosslinking degree, chain length and multi-functional groups of the curing agent on the thermal conductivity behavior. Our results indicate that the thermal conductivity is mainly dependent on the chain length and the functional groups of the curing agent.
View Article and Find Full Text PDFThis study was designed to investigate the effect of Gegen Qinlian(GGQL) Decoction and its different compatibility groups on gut microbiota in rats with acute enteritis, and to explore the efficacy of GGQL Decoction in improving acute enteritis and gut microbiota. Male SD rats were randomly divided into control group, model group, positive control group(SASP), GGQL decoction group, Glycyrrhizae-free group(QGC), Puerariae-free group(QGG), Qinlian-free group(QQL), and Qinlian group(QL). The pathological sections and detection indexes of the rats were observed before and after modeling and administration.
View Article and Find Full Text PDFThe study aimed to compare the difference in intestinal absorption of the components of Gegen Qinlian Decoction between normal rats and those with large intestinal damp-heat syndrome in the pathological state, in order to explore the rational application of Gegen Qinlian Decoction in the treatment of large intestinal damp-heat syndrome. Puerarin, daidzin, liquiritin, scutellarin, baicalin, wogonoside, coptisine, jatrorrhizine, berberine and palmatine were used as the detection indexes in the in vitro everted gut sacs absorption experiment. The cumulative absorption amount(Q/μg) and the absorption rate(K_a) of each component in each intestine segment were calculated and compared.
View Article and Find Full Text PDFA quick and effective workflow based on ultra-performance liquid chromatography coupled with electron spray ionization and LTQ-Orbitrap mass spectrometry (UPLC-LTQ-Orbitrap MS) was established for compositional analysis and screening of the characteristic compounds of three species of Atractylodes rhizome for quality evaluation. This technique was employed to determine the seven main components in Atractylodes rhizome samples. Ultimately, 78 constituents were identified; of these, seven characteristic compounds were selected for species discrimination, comprising atractylodin (63), atractylenolide I (43), atractylenolide II (49), atractylenolide III (53), atractylon (69), methyl-atractylenolide II (54) and (4E,6E,12E)-tetradecadecatriene-8,10-diyne-1,3-diacetate (59).
View Article and Find Full Text PDFIn this study, quantitative analysis of multi-components with single marker(QAMS) was established and validated to simultaneously determine four sesquiterpenoids(β-eudesmol, atractylon, atractylolideⅠ, atractylolide Ⅱ) in Atractylodis Rhizome based on the gas chromatographic method(GC). Using β-eudesmol as the contrast, the relative correctionfactors(RCF) of the other three sesquiterpenoids were determined by GC. Within the line arranges,the values of RCF of β-eudesmol to atractylon, atractylolideⅠand atractylolide Ⅱ were 0.
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