Combinatorial chemistry & high throughput screening最新文献

{"title":"Yunpi Rougan Prescription in Treating Constipation-Predominant IBS: Clinical Observation and Gut Microbiota Effects.","authors":"Yongshuang Wang, Xiangxiang Xu, Shuhao Yang, Chao Gu, Zhentao An, Xuefei Ding, Yaozhou Tian, Chengyu Pan, Hui Li","doi":"10.2174/0113862073302157240920115002","DOIUrl":"https://doi.org/10.2174/0113862073302157240920115002","url":null,"abstract":"<p><strong>Background: </strong>Constipation-predominant irritable bowel syndrome (IBS-C) is a chronic functional intestinal disease that can significantly reduce patients' quality of life.</p><p><strong>Objective: </strong>This study aims to evaluate the clinical effect and mechanism of YunPi RouGan (YPRG) prescription on IBS-C patients with liver-depression and spleen-deficiency syndrome.</p><p><strong>Methods: </strong>42 IBS-C patients receiving treatment at Jiangsu Provincial Hospital of Integrated Traditional Chinese and Western Medicine from May 2022 to March 2023 were recruited and randomly assigned to either the treatment or control group, with 21 patients in each group. The patients received either a YPRG prescription or a linalotide capsule for 4 weeks. A series of scales were utilized to evaluate the clinical symptoms, psychological aspects, and quality of life in IBS patients. Meanwhile, fresh fecal samples were collected to analyze the changes in gut microbiota by 16SrDNA sequencing.</p><p><strong>Results: </strong>In terms of clinical treatment, both YPRG prescription and the first-line drug linaclotide have similar effects for IBS-C. However, YPRG prescription has demonstrated significant improvements in several symptoms, such as abdominal distension and belching. Furthermore, it has been shown to upregulate the diversity of gut microbiota and induce changes in the types of dominant microbiota in IBS-C patients. At the phylum level, Firmicutes and Bacteroides increased, while Proteobacteria, actinobacteria, and desulphurobacteria decreased. At the genus level, Bacteroides, Spirillum, Clostridium praxis, Roxella, Para-salmonella, Haemophilus, koala bacillus, Micrococcus rare, Spirillum, and Streptococcus increased significantly.</p><p><strong>Conclusion: </strong>The effect of YPRG prescription on improving the clinical symptoms of IBS-C may be attributed to its potential to regulate gut microbiota.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Anthelmintic Activity of Carica papaya Leaf Extracts: Insights from In Vitro and In Silico Investigations.","authors":"Nawal S Alhaiqi, Sherine M Afifi, Jazem A Mahyoub, Rewaida A Abdel-Gaber, Denis Delic, Mohamed A Dkhil","doi":"10.2174/0113862073341577240925100048","DOIUrl":"https://doi.org/10.2174/0113862073341577240925100048","url":null,"abstract":"<p><strong>Introduction: </strong>Helminthiasis remains a major global health concern. Exploring natural alternatives due to drug resistance and synthetic drug side effects has become increasingly urgent.</p><p><strong>Method: </strong>This study investigates the anthelmintic potential of Carica papaya leaf extracts (CPLE) against Allolobophora caliginosa, along with elucidating the underlying structural alterations and molecular interactions. Carica papaya underwent methanolic extraction. Gas chromatography- mass spectrometry analysis revealed 11 active phytochemical compounds within CPLE. The anthelmintic activity was evaluated against A. caliginosa, with CPLE demonstrating efficacy comparable to albendazole. Light microscopy and scanning electron microscopy depicted structural modifications in worms exposed to CPLE, characterized by reduced size, uniform shrinkage, and increased cuticle thickness.</p><p><strong>Result: </strong>Molecular docking studies with proteins Ascaris lumbricoides β-tubulin and Trichuris trichiura β-tubulin revealed potential binding interactions of CPLE compounds, notably Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester, and Albendazole oxide. Conclusión: These findings suggest the anthelmintic efficacy of CPLE and provide insights into its mode of action at the molecular level.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142459764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green Synthesis of New Derivatives of Iminothiazole Using Cefixime and Removing Organic Pollutants from Aqueous Environment by Employing Cu@KF/Clinoptilolite NPs.","authors":"Fariba Zamani-Hargalani, Faezeh Shafaei","doi":"10.2174/0113862073298128240918110357","DOIUrl":"https://doi.org/10.2174/0113862073298128240918110357","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Aims and objective: &lt;/strong&gt;In this research, multicomponent reactions of cefixime, isothiocyanates, and alkyl bromides were carried out for the synthesis of new iminothiazole derivatives with high yields in water as the solvent at room temperature in the presence of catalytic amounts of Cu@KF/CP NPs as catalysts. Also, the ability of Cu@KF/Clinoptilolite nanoparticles (NPs) to adsorb and remove 4-NP and cefixime from water was investigated. The Cu@KF/Clinoptilolite nanoparticles were synthesized by employing a water extract of Petasites hybridus rhizomes.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Materials and methods: &lt;/strong&gt;For this experiment, all of the components obtained from Fluka and Merck were subjected to further purification. The antibiotic used in this investigation, cefixime, was obtained from a pharmaceutical facility situated in Sari, Mazandaran, Iran. The antibiotic factory is located in Sari City, Iran. All solutions were prepared using distilled water. The shape of Cu@KF/CP nanoparticles was analyzed using images obtained from a Holland Philips XL30 scanning electron microscope. An analysis was performed on the crystalline structure of Cu@KF/CP nanoparticles (NPs), and a room temperature X-ray diffraction (XRD) examination was carried out utilizing a Holland Philips Xpert X-ray powder diffractometer. The X-ray diffraction (XRD) examination was conducted using CuK radiation, which has a wavelength of 0.15406 nm. The analysis covered a 2ε angle range from 20 to 80°. The nanostructures that were produced were chemically analyzed using X-ray energy dispersive spectroscopy (EDS) with an S3700N equipment. The morphology and dimensions of Cu@KF/CP nanoparticles were characterized using a Philips EM208 transmission electron microscope operated at an acceleration voltage of 90 kV.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;The primary objective of this study was to develop a sustainable approach for producing new iminothiazole derivatives 4. This was achieved using a highly efficient three-component reaction combining cefixime 1, isothiocyanates 2, and alkyl bromides 3. The reaction was carried out in water at ambient temperature, using Cu@KF/CP NPs as a highly effective catalyst, leading to excellent yields. Moreover, the study findings showed that the synthesized compounds demonstrated a significant antioxidant activity compared to conventional antioxidants. The antibacterial efficacy of the synthesized compounds was evaluated against both Gram-positive and Gram-negative bacteria. Furthermore, Cu@KF/CP nanoparticles were utilized to adsorb CFX and 4-NP from water-based solutions.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusion: &lt;/strong&gt;This study showcases the effective synthesis of innovative iminothiazole derivatives through the use of multicomponent reactions, involving the combination of cefixime, isothiocyanates, and alkyl bromides. The reactions were conducted in a water-based solvent. The reactions were carried out at room temperature, utilizing Cu@KF/CP NPs as catalysts. T","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142388639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of Disulfidptosis-Related LncRNA Subtypes, Establishment of a Prognostic Signature, and Characterization of Immune Infiltration in Ovarian Cancer.","authors":"Jie Lin, Linying Liu, Xintong Cai, Anyang Li, Yixin Fu, Huaqing Huang, Yang Sun","doi":"10.2174/0113862073326170240923061119","DOIUrl":"https://doi.org/10.2174/0113862073326170240923061119","url":null,"abstract":"<p><strong>Background: </strong>Ovarian Cancer (OC) is a lethal malignant tumor with a poor prognosis. Disulfidptosis is a newly identified form of cell death caused by disulfide stress. Targeting disulfidptosis is a new metabolic therapeutic strategy in cancer treatment. We aimed to establish a disulfidptosis- related lncRNA signature for prognosis prediction and explore its treatment values in OC patients.</p><p><strong>Method: </strong>Data from the TCGA and GTEx databases and a disulfidptosis gene set were used to establish a disulfidptosis-related lncRNA signature for prognosis prediction in OC patients. Then, we internally and externally (PCR) validated our model. We also built a nomogram to improve our model's predictive power. Afterward, GSEA was employed to explore our model's potential functions. The ESTIMATE, CIBERSORT, TIMER, and ssGSEA were applied to estimate the immune landscape. Finally, the drug sensitivity of certain drugs for OC patients was analyzed.</p><p><strong>Results: </strong>We built a prognosis model based on seven drlncRNAs, including AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1. Our model performed well by internal validation. PCR data also confirmed the same trend in the lncRNA levels. Furthermore, the nomogram-integrated age, grade, stage, and risk score could accurately predict the survival outcomes of OC patients. Subsequently, GSEA unveiled that our model genes enriched the Hedgehog signaling pathway, a key regulator in OC tumorigenesis. Our predictive signature was associated with immune checkpoints, such as PD-1(P < 0.01), PD-L1(P < 0.001), and CTLA4 (P < 0.01), which might help screen out OC patients who are sensitive to immunotherapy. Small molecule drugs, such as AZD-2281, GDC-0449, imatinib, and nilotinib, might benefit OC patients with different risk scores.</p><p><strong>Conclusion: </strong>Our disulfidptosis-related lncRNA signature comprised of AL157871.2, HCP5, AC027348.1, AL109615.3, AL928654.1, LINC02585, and AC011445.1 could serve as a prognostic biomarker and guidance to therapy response for OC patients.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142371178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on the Antidepressant Effect of Zhizichi Decoction by Regulating Metabolism and Intestinal Flora.","authors":"WanRu Dong, ShuFa Hu, JiaMin Yu, Ying Liu, ShuTing Zeng, Xiaodong Duan, YongAn Deng, Yi Wang, Jian Yin, Beiyu Xing, Zunpeng Shu","doi":"10.2174/0113862073312654240918072945","DOIUrl":"https://doi.org/10.2174/0113862073312654240918072945","url":null,"abstract":"<p><strong>Background: </strong>The incidence of depression is increasing year by year, and Zhizichi Decoction（ZZCD）has shown significant efficiency in the clinical treatment of mild depression, but its mechanism of action is still unclear. In this research, network pharmacology and metagenomics combined and metabolomics were used as research methods to explain the scientific connotation of the antidepressant effect of ZZCD from the aspects of the overall effect of organisms and microbial structure and function.</p><p><strong>Methods: </strong>The rat model of depression was established by chronic unpredictable mild stress (CUMS), and the improvement of depressive symptoms was evaluated by behavioral and histopathological methods. Network pharmacology predicted possible targets and important pathways of ZZCD. Metabolomics revealed its possible related biological pathways. Metagenomics showed the disturbance of ZZCD on intestinal microbial diversity structure and associated biological functions in depressed rats.</p><p><strong>Results: </strong>ZZCD can improve the behavioral performance of CUMS rats, and can significantly regulate the content of 5-HT, NE and other neurotransmitters in serum and brain tissue, and improve the damaged state of neurons in the hippocampus. Network pharmacology predicts that it mainly acts on biological processes such as inflammatory response and oxidative stress response. Metabolomics found that it affected metabolic pathways such as amino acid metabolism and lipid metabolism. The results of metagenomics showed that it significantly regulated the abundance of Firmicutes and Bacteroidetes. The above results predicted that it may affect signaling pathways such as the nervous system, inflammatory diseases and cell processing.</p><p><strong>Conclusion: </strong>ZZCD may play an antidepressant role by regulating intestinal probiotics, energy metabolism, and inflammation reduction. This provides a scientific basis for the clinical application of ZZCD in traditional Chinese medicine and also makes it an optional alternative for the treatment of depression.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142371179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Topological Characterization of Coronoid Structures via Valency Based Topological Indices.","authors":"Masood Ur Rehman, Muhammad Salman, Javaria Iqbal","doi":"10.2174/0113862073328860240910103148","DOIUrl":"https://doi.org/10.2174/0113862073328860240910103148","url":null,"abstract":"<p><strong>Background: </strong>The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds.</p><p><strong>Objective: </strong>Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index.</p><p><strong>Method: </strong>The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results.</p><p><strong>Results: </strong>Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure.</p><p><strong>Conclusion: </strong>Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Mechanisms and Quality Markers of Anti-rheumatoid Arthritis of Traditional Chinese Medicine.","authors":"Mozili Adu, Yongwei Qiu, Qinge Ma, Guoyue Zhong, Jia-Zeng Guo, Rongrui Wei","doi":"10.2174/0113862073321827240918040737","DOIUrl":"https://doi.org/10.2174/0113862073321827240918040737","url":null,"abstract":"<p><strong>Background: </strong>RA is a recurrent autoimmune disease that has significant adverse effects on the physical and mental health of patients. Traditional Chinese medicine has shown significant advantages in the prevention and treatment of RA. Numerous clinical and experimental studies have confirmed that traditional Chinese medicine components have clear therapeutic effects and minimal adverse reactions in treating RA. The research on traditional Chinese medicine for the prevention and treatment of RA has become a hot topic in the field of autoimmune diseases.</p><p><strong>Methods: </strong>The related references about the mechanisms and Q-markers of anti-RA of traditional Chinese medicine in this review were collected from Willy, SpringLink, Web of Science, Elsevier, PubMed, SciFinder, Scopus, ACS publications, Baidu Scholar, Google Scholar, and CNKI.</p><p><strong>Results: </strong>The traditional Chinese medicine components such as terpenoids, flavonoids, and alkaloids have significant anti-RA effects, and their mechanisms are mainly to inhibit NF-κB signaling pathway, inhibit the proliferation of RA fibroblasts like synovial cells, and regulate Th1/Th2 cell balance, and so on. Predicting and studying the Q-markers of traditional Chinese medicine anti-RA by plant phylogeny and chemical componentss, traditional medicinal properties, pharmacokinetics, component measurability, correlation between composition and efficacy, and gut microbiota will provide scientific foundations for the research and further development of anti-RA traditional Chinese medicine.</p><p><strong>Conclusions: </strong>The active components of traditional Chinese medicine exhibited the characteristic of multiple mechanisms in the treatment of RA, such as terpenoids had anti-angiogenesis effects, flavonoids had anti-inflammatory and cartilage protective effects, and alkaloids had antiinflammatory and analgesic effects. The proposal of Q-markers for anti-RA provided new research ideas for promoting the development of new drugs for anti-RA and ensuring the safety and effectiveness of clinical medications.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cassia alata: Helminth and Bacteria Fighter.","authors":"Rabab E Elshershaby, Mohamed A Dkhil, Yasser Dar, Rewaida Abdel-Gaber, Denis Delic, Ibrahim B Helal","doi":"10.2174/0113862073317626240911164733","DOIUrl":"https://doi.org/10.2174/0113862073317626240911164733","url":null,"abstract":"<p><strong>Introduction: </strong>The concurrent presence of helminthiasis and bacterial diseases imposes a dual burden, worsening the challenges associated with each condition independently. This cohabitation intensifies the economic impact, creating a compounding effect on public health and economic well-being.</p><p><strong>Method: </strong>Phytochemical analysis of Cassia alata Extract (CAE) using infrared spectroscopy has revealed the presence of various functional groups. In addition, GC mass analysis has confirmed the presence of 26 active compounds. An assessment of the anthelmintic activity of CAE against mature earthworms has demonstrated comparable efficacy to the conventional anthelmintic, albendazole. The optimal dosage of 500 mg/ml has induced a rapid onset of paralysis (2.7 ± 0.5 min) and death (20.1 ± 1.7 min), outperforming albendazole (20 mg/mL) in terms of faster paralysis and death times (21.8 ± 1.1 and 30.14 ± 3.2 min, respectively). Structural modifications induced by CAE have been observed through light microscopy and Scanning Electron Microscopy (SEM). Control worms have exhibited normal body architecture, while CAE-treated worms have displayed size reduction, uniform body wall shrinkage, and increased cuticular thickness. Similar alterations have been observed in albendazole-treated worms.</p><p><strong>Results: </strong>The antibacterial activity of CAE has been evaluated through a broth dilution assay, which has revealed a dose-response effect. At 6.25 mg/ml, CAE has exhibited 100% inhibitory action against both Gram-positive and Gram-negative bacteria. Significant differences in bacterial viability have been noted at lower concentrations, with no significant variation at 0.3906 mg/ml of CAE.</p><p><strong>Conclusion: </strong>The findings have highlighted the multifaceted bioactivity of CAE, showcasing its potential as an anthelmintic agent and antimicrobial agent against a spectrum of bacterial strains. The observed structural alterations in treated worms have provided insights into the potential mechanisms underlying the anthelmintic effects.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"M, NM-polynomials Based on Reverse, Reduced Reverse Degree and Neighborhood Degree Based Topological Indices with Applications to Bond Energy of Y-Junction Nanotubes.","authors":"Medha Itagi Huilgol, Shobha P H, Jayakrishna Udupa H, Ismail Naci Cangul","doi":"10.2174/0113862073320196240917145749","DOIUrl":"https://doi.org/10.2174/0113862073320196240917145749","url":null,"abstract":"<p><strong>Background: </strong>In graph theory, M polynomials like the matching polynomial are very crucial in examining the matching structures within graphs, while NM polynomials extends this to analyze non-matching edges. These polynomials are important in many fields, including chemistry and network architecture. They support the derivation of topological indices for protein structure analysis, network communication optimization, and drug design in QSAR/QSPR investigations.</p><p><strong>Objective: </strong>The aim of this paper is to define novel M and NM polynomials for different topological indices and to derive their closed-form expressions, specifically for Y-junction nanotubes. These new polynomials and indices are employed to create a robust QSPR model to predict bond energy in Y-junction nanotubes, that provide high accuracy and reliability in the model's statistical performance.</p><p><strong>Method: </strong>This paper introduces new forms of M and NM polynomials tailored to specific topological indices related to reverse and neighborhood reverse properties. We derive closed-form expressions for these indices in Y-junction nanotubes. Furthermore, we develop a QSPR model to predict bond energy in Y-junction nanotubes using the newly defined indices.</p><p><strong>Result: </strong>We define novel M and NM polynomials for various topological indices and derive precise expressions for Y-junction nanotubes. Utilizing these indices, we construct a highly accurate QSPR model (R² = 0.999) for predicting bond energy in Y-junction nanotubes, confirming the validity of our polynomial definitions and indices.</p><p><strong>Conclusion: </strong>We have presented new M and NM polynomials for different topological indices and derive their expressions specifically for Y-junction nanotubes. With these newly defined indices, we have developed a highly precise QSPR model to predict bond energy, achieving an R² value of 0.999. This work underscores the effectiveness of our polynomial definitions and indices in predicting material properties.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142364704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Niraparib Enhances and Synergizes with Ganglioside GD2 to Potentiate its Inhibitory Effect on Bladder Cancer Cells.","authors":"Shan Lu, Xiaojia Gao, Xin Li, Hongchao Zhao, Hongda Lu","doi":"10.2174/0113862073343602240909115320","DOIUrl":"https://doi.org/10.2174/0113862073343602240909115320","url":null,"abstract":"<p><strong>Purpose: </strong>This study aimed to study the inhibitory effect of niraparib alone or in combination with GD2 specific antibody on Bladder Cancer (BCa).</p><p><strong>Methods: </strong>The migration ability of BCa cells was assessed through a scratch assay. CCK-8 assay was performed to evaluate the viability of BCa cells, and Transwell invasion assays were utilized to examine invasive capacity. The expression levels of E-cadherin and vimentin in BCa cells were measured using QRT-PCR.</p><p><strong>Results: </strong>Western blot showed the EMT level to be the lowest in the niraparib+GD2 group. The transwell invasion assay suggested that the invasion ability of BCa cells was weakened in the niraparib+ GD2 group. CCK8 assay indicated that the proliferation ability of BCa cells was decreased. Scratch test suggested that the migration ability of BCa cells was weakened. PCR result showed that the niraparib + GD2 group had the most significant inhibitory effect on mRNA expression of EMT markers.</p><p><strong>Conclusion: </strong>Niraparib combined with a GD2-specific antibody exerted a more prominent inhibitory effect on BCa.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142361243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}