Chinese Journal of Analytical Chemistry最新文献

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Qiyu Granules ameliorate insulin resistance via modulating PI3K/AKT/FoxO1 pathway and AMPK/PPARγ pathway in diabetic KKAy mice
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.cjac.2024.100489
Xiaoxu FAN , Jiaqi LIU , Jian HUA, Zhen WANG, Yiwei SHEN, Danyue SHAO, Zhenhui JIN, Jingxia WANG
{"title":"Qiyu Granules ameliorate insulin resistance via modulating PI3K/AKT/FoxO1 pathway and AMPK/PPARγ pathway in diabetic KKAy mice","authors":"Xiaoxu FAN ,&nbsp;Jiaqi LIU ,&nbsp;Jian HUA,&nbsp;Zhen WANG,&nbsp;Yiwei SHEN,&nbsp;Danyue SHAO,&nbsp;Zhenhui JIN,&nbsp;Jingxia WANG","doi":"10.1016/j.cjac.2024.100489","DOIUrl":"10.1016/j.cjac.2024.100489","url":null,"abstract":"<div><h3>Objective</h3><div>To investigate the protective effect and mechanism of Qiyu Granules in alleviating insulin resistance in KKAy mice.</div></div><div><h3>Methods</h3><div>The chemical ingredients of Qiyu Granules were analyzed using ultra performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). Network pharmacology and animal experiments were used to verify the pharmacological effects of Qiyu Granules in alleviating insulin resistance in diabetic KKAy mice and to explore its mechanism of action. High-sugar, high-fat chow was fed to KKAy mice for modeling. After 12 weeks, indicators of glucose metabolism (FBG, AUC), lipid metabolism (TC, TG, LDL, HDL, FFA), liver function (ALT, AST) and insulin resistance (FINS, HOMA-IR, HOMA-<em>β</em>, ISI) were detected. Pathological changes in pancreatic and liver tissues were observed by hematoxylin-eosin (H&amp;E) and Oil Red O staining. Hepatic glycogen levels were analyzed using enzyme-linked immunosorbent assay (ELISA) method and periodic acid-Schiff (PAS) staining. Western blot was used to detect the protein expression levels of InsR, p-PI3 K, p-AKT, FoxO1, PEPCK, G6pase, p-AMPK, p-GSK-3β, GLUT2, PPAR<em>γ</em> and PPAR<em>α</em>.</div></div><div><h3>Results</h3><div>FBG, AUC, HOMA-IR, TC, TG, LDL, FFA, ALT, AST and hepatic index were decreased in mice treated with Qiyu Granules; while FINS, HOMA-<em>β</em>, ISI, HDL and hepatic glycogen content were increased. Qiyu Granules also improved histopathological changes in the pancreas and liver of KKAy mice. Besides, Qiyu Granules up-regulated the expression levels of InsR, p-PI3 K, p-AKT, p-AMPK, GLUT2 and PPAR<em>α</em> proteins in the livers of mice in the model group. However, Qiyu Granules down-regulated the expression levels of FoxO1, PEPCK, G6Pase, p-GSK-3<em>β</em> and PPAR<em>γ</em> proteins.</div></div><div><h3>Conclusion</h3><div>Qiyu Granules may regulate the InsR/PI3K/AKT/FoxO1 pathway, AMPK pathway, and PPAR<em>γ</em>/PPAR<em>α</em> pathway to ameliorate insulin resistance. Therefore, Qiyu Granules is a promising hypoglycaemic agent for the treatment of DM.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100489"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Efficacy and safety analysis of Kaiyu Jiangzhuo Tongzhi prescription for the treatment of pre-diabetic overweight/obese patients: A multicentre randomised controlled clinical study protocol and statistical analysis plan
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.cjac.2024.100468
Xiaoxuan XU , Boxun ZHANG , Xue QU , Dongqi QU , Hang LIU , Wenlin ZHANG , Rui SUN , Linhua ZHAO , Jixiang REN , Ying ZHANG , Yangyang LIU
{"title":"Efficacy and safety analysis of Kaiyu Jiangzhuo Tongzhi prescription for the treatment of pre-diabetic overweight/obese patients: A multicentre randomised controlled clinical study protocol and statistical analysis plan","authors":"Xiaoxuan XU ,&nbsp;Boxun ZHANG ,&nbsp;Xue QU ,&nbsp;Dongqi QU ,&nbsp;Hang LIU ,&nbsp;Wenlin ZHANG ,&nbsp;Rui SUN ,&nbsp;Linhua ZHAO ,&nbsp;Jixiang REN ,&nbsp;Ying ZHANG ,&nbsp;Yangyang LIU","doi":"10.1016/j.cjac.2024.100468","DOIUrl":"10.1016/j.cjac.2024.100468","url":null,"abstract":"<div><div>The Chinese Academy of traditional Chinese medicine (TCM)’s academician Xiaolin Tong developed the Kaiyu Jiangzhuo Tongzhi prescription (KYJZ) in response to prediabetes'’s “yu” mechanism. This study plans to thoroughly evaluate the safety and effectiveness of KYJZ in treating prediabetes and preventing diabetes mellitus. This study is a multicenter, randomized, double-blind, placebo-controlled trial in which 598 patients with pre-diabetes were randomly assigned in a 1:1 ratio to either the KYJZ or the placebo group. The primary outcome was to assess the incidence of diabetes at the end of 48 weeks. Secondary outcomes included the rate of normal conversion to glucose tolerance at the end of 48 weeks, indicators of glucose-fat metabolism, body mass index (BMI), waist circumference (WC), and Diabetes Symptom Rating Scale (DSRS), as well as body composition analysis (BCA) and diabetes risk score (DRS). Record all adverse events that occur and analyze the data collected. The results of this study will provide strong evidence for the efficacy and safety of KYJZ in reducing the incidence of diabetes mellitus in overweight/obese patients with prediabetes.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100468"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of LC/LCMS method for estimation of impurities in anti-HIV drug (Bictegravir) using Analytical Quality by Design (AQbD) approach
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.cjac.2024.100469
Divya Kumar VEMURI , Rambabu GUNDLA , Jayaprakash Kanijam RAGHUPATHI , Nagalakshmi JEEDIMALLA , Gowri Sankararao BURLE , Naresh Kumar KATARI , Sreekantha Babu JONNALAGADDA
{"title":"Development of LC/LCMS method for estimation of impurities in anti-HIV drug (Bictegravir) using Analytical Quality by Design (AQbD) approach","authors":"Divya Kumar VEMURI ,&nbsp;Rambabu GUNDLA ,&nbsp;Jayaprakash Kanijam RAGHUPATHI ,&nbsp;Nagalakshmi JEEDIMALLA ,&nbsp;Gowri Sankararao BURLE ,&nbsp;Naresh Kumar KATARI ,&nbsp;Sreekantha Babu JONNALAGADDA","doi":"10.1016/j.cjac.2024.100469","DOIUrl":"10.1016/j.cjac.2024.100469","url":null,"abstract":"<div><div>Analytical Quality by Design (AQbD) was used to construct stability indicating linked compounds using the HPLC technique of an anti-human immunodeficiency virus (anti-HIV) medicine (Bictegravir). Process-related and degrading impurities were separated on a Zorbax SB-C8 (150×4.6) mm, 3.5 m column. The buffer pH of the mobile phase was kept at 2.5 by employing potassium dihydrogen phosphate 0.05 M Mobile phase A contains 5 % methanol and 95 % buffer, whereas mobile phase B contains 50 % acetonitrile, 10 % methanol, 25 % tetrahydrofuran, and 15 % water. The completed chromatographic settings were a flow rate of 1.2 mL/min, a detector wavelength of UV at 250 nm, and an injection volume of 20 µL. This approach has been verified in accordance with ICH recommendations. The approach was discovered to be particular, sensitive, linear, exact, and accurate. The limit of quantification for all contaminants was determined to be &lt; 0.05 %, the correlation coefficient for all impurities is between 0.9996 and 1.0000, and the percent recovery for all impurities is between 91 % and 108 % at the LOQ level and 97 % to 113 % at the specification level. Forced degradation experiments in chemical and physical stress tests were performed in accordance with regulatory criteria, and the molecule was discovered to be susceptible to acid and base hydrolysis. Imp-A was the most common degrading impurity in both acid and base hydrolysis.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100469"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Paper-based immunosensor for quantitative detection of African swine fever virus p54 protein
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.cjac.2024.100477
Ling-Ling GUO, Xin-Xin XU, Li-Qiang LIU, Hua KUANG, Chuan-Lai XU
{"title":"Paper-based immunosensor for quantitative detection of African swine fever virus p54 protein","authors":"Ling-Ling GUO,&nbsp;Xin-Xin XU,&nbsp;Li-Qiang LIU,&nbsp;Hua KUANG,&nbsp;Chuan-Lai XU","doi":"10.1016/j.cjac.2024.100477","DOIUrl":"10.1016/j.cjac.2024.100477","url":null,"abstract":"<div><div>African swine fever virus (ASFV) has resulted in significant economic detriment to the livestock industry in recent years. Highly sensitive and accurate detection methods are currently the most effective means for ASFV prevention and control. In this work, the ASFV p54 recombinant protein was successfully expressed by plasmid construction, prokaryotic expression and purification. Monoclonal antibodies (mAbs) were obtained using hybridoma cell technology. Through pair analysis, mAb-6E5 and mAb-4D7 were selected for p54 detection, both exhibiting high affinity and no cross-reactivity with other ASFV proteins. Based on the sandwich colloidal gold immunochromatographic assay principle, a p54 test strip was constructed using 6E5 as the capture antibody and 2D7 as the detection antibody, with a limit of detection of 1.51 ng/mL. The intra- and inter-assay recoveries ranged from 87.8% to 110.6%, with variable coefficient of less than 11.1%. Positive serum samples further confirmed the accuracy of the assay. This developed test strip has the potential to serve as an effective tool for ASFV detection and could play a crucial role in the prevention and management of African Swine Fever (ASF) outbreaks.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100477"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
From tradition to innovation: Systematic analysis of quality markers (Q-markers) in traditional Chinese medicine
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-27 DOI: 10.1016/j.cjac.2025.100502
Jingru Mu , Hongwei Li , Mengwei Xu , Tingting Luo , Zhixiu Luo , Ning Yang , Delin Xu
{"title":"From tradition to innovation: Systematic analysis of quality markers (Q-markers) in traditional Chinese medicine","authors":"Jingru Mu ,&nbsp;Hongwei Li ,&nbsp;Mengwei Xu ,&nbsp;Tingting Luo ,&nbsp;Zhixiu Luo ,&nbsp;Ning Yang ,&nbsp;Delin Xu","doi":"10.1016/j.cjac.2025.100502","DOIUrl":"10.1016/j.cjac.2025.100502","url":null,"abstract":"<div><div>As a cornerstone of Chinese medicine, the quality of Chinese medicinal materials is crucial for ensuring their efficacy and safety. Thus, quality control is of utmost importance in the research and application of Chinese medicine, as it directly impacts the safety and effectiveness of these remedies and the industry's growth. With the globalization of traditional Chinese medicine (TCM), establishing a comprehensive and scientific quality control system has become an urgent priority. Recently, the concept of quality markers (Q-markers) has emerged as a pivotal tool for elevating the quality standards of TCM. However, current research on Q-markers is fragmented and lacks a systematic framework, highlighting the need for a more structured investigation. Through Web of Science, PubMed, CNKI, and other databases, using keywords like “traditional Chinese medicine”, “quality control”, and “quality markers”, this study extensively reviewed the recent advances and characterization methods of Q-markers. This study summarized the chemical properties of Q-markers of 40 common Chinese medicine materials, and flavonoid was ranked first. In addition, five characterization methods of Q-markers were summarized, offering new insights and a scientific foundation for enhancing the quality control of Chinese medicine resources and advancing the modernization and globalization of TCM.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 5","pages":"Article 100502"},"PeriodicalIF":1.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design of a dual-function prodrug fluorescence probes for melanoma detection and anticancer drug release
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-27 DOI: 10.1016/j.cjac.2025.100500
Qianshan Shao , Wenyun Pan , Qiao Liang , Chunxiao Li , Fei Zhang , Yuyu Yang , Shihan Liu , Guang Chen , Baolei Fan
{"title":"Design of a dual-function prodrug fluorescence probes for melanoma detection and anticancer drug release","authors":"Qianshan Shao ,&nbsp;Wenyun Pan ,&nbsp;Qiao Liang ,&nbsp;Chunxiao Li ,&nbsp;Fei Zhang ,&nbsp;Yuyu Yang ,&nbsp;Shihan Liu ,&nbsp;Guang Chen ,&nbsp;Baolei Fan","doi":"10.1016/j.cjac.2025.100500","DOIUrl":"10.1016/j.cjac.2025.100500","url":null,"abstract":"<div><div>Melanoma is a common malignant tumor, and its accurate detection and treatment are very important in the early stage of the tumor. However, there is no fluorescent probe that can simultaneously detect and treat melanoma. Here, we developed a novel prodrug fluorescent probe (OAC) that can not only visually track tyrosinase in melanoma but also release anticancer drugs on demand. First, when the probe detects tyrosinase, its fluorescence signal changes from blue to green and makes melanoma visible. Secondly, the detected melanoma is subjected to precise light irradiation to induce the release of anticancer drugs. This process is accompanied by a fluorescence transition from green to blue (signal 2), which can monitor drug release in real time. Therefore, the probe can not only detect melanoma in real time, but also release anticancer drugs to kill cancer cells. Furthermore, the probe has high affinity (K<sub>m</sub> = 30 μM), high selectivity and low detection limit (0.05 U/mL) for tyrosinase. We also found that the probe showed high phototoxicity in HeLa cells. Finally, we hope that the prodrug fluorescent probe can become an effective tool for biomedical diagnosis and treatment.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 4","pages":"Article 100500"},"PeriodicalIF":1.2,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring the potential pharmacological mechanism of Huiyang Zhitong plaster in treating knee osteoarthritis through network pharmacology, molecular docking, and experimental validation
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-26 DOI: 10.1016/j.cjac.2025.100492
Qifan Su , Xiaoyu Chen , Xiaoming Zhang , Liangwei Wang , Guanghui Deng , Zhilang Xie , Wei Xiang , Junjie Qiu , Linfeng Shi , Junchao Zeng , Xiaojun Chen , Jiaqi Wu , Houyin Shi
{"title":"Exploring the potential pharmacological mechanism of Huiyang Zhitong plaster in treating knee osteoarthritis through network pharmacology, molecular docking, and experimental validation","authors":"Qifan Su ,&nbsp;Xiaoyu Chen ,&nbsp;Xiaoming Zhang ,&nbsp;Liangwei Wang ,&nbsp;Guanghui Deng ,&nbsp;Zhilang Xie ,&nbsp;Wei Xiang ,&nbsp;Junjie Qiu ,&nbsp;Linfeng Shi ,&nbsp;Junchao Zeng ,&nbsp;Xiaojun Chen ,&nbsp;Jiaqi Wu ,&nbsp;Houyin Shi","doi":"10.1016/j.cjac.2025.100492","DOIUrl":"10.1016/j.cjac.2025.100492","url":null,"abstract":"<div><div>Knee osteoarthritis (KOA) is a common degenerative disease of the joints, and the Huiyang Zhitong Plaster (HYZTP) formulation exhibits distinct therapeutic advantages in the clinical treatment of KOA. However, the underlying pharmacological mechanisms of HYZTP remain unclear. This study aimed to explore the mechanism underlying the therapeutic effect of HYZTP in the treatment of KOA. Methods: The active components and targets of HYZTP were identified from the TCMSP database, and the KOA-related genes were retrieved from the GeneCards database, Therapeutic Target Database (TDD) database, and Online Mendelian Inheritance in Man (OMIM) database. The potential targets related to both HYZTP and KOA were identified using the online Venny tool. Protein-protein interaction (PPI) network analysis was performed using the online STRING data analysis tool, and the network was optimized using Cytoscape. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were additionally performed using the Oebiotech cloud platform. The interactions between the core targets and active components of HYZTP were investigated by molecular docking, and animal experiments were conducted for investigating the mechanism of action of HYZTP in the treatment of KOA. Results: A total of 138 active components of HYZTP, which are associated with its therapeutic effect in the treatment of KOA, were identified by integrating the results of database search. Of the 129 targets, 39 key genes were found to be significantly enriched in the TNF, IL-17, HIF-1, and Toll-like receptor (TLR) signaling pathways. The results of molecular docking revealed that the key components of HYZTP, namely, beta-sitosterol and stigmasterol, exhibited a favorable binding potential for the targets in the TNF signaling pathway, including TNF-<em>α</em>, IL-1<em>β</em>, and AKT1. Further histopathological analysis revealed that HYZTP repaired cartilage damage in a rabbit model of KOA. The results of western blotting revealed that the expression levels of TNF-<em>α</em>, RIP1, CASP3, and BAX proteins were downregulated in the knee joint cartilage of the HYZTP group, compared to those of the model group. Conclusion: HYZTP likely hinders the progression of KOA by inhibiting the TNF signaling pathway and suppressing cellular apoptosis. The study provides novel insights into the underlying pharmacological mechanism of HYZTP in the treatment of KOA, providing a foundation for further research into the clinical applications of HYZTP.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 4","pages":"Article 100492"},"PeriodicalIF":1.2,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A new coumaric acid diglucoside-sebacic acid glycoside heterozygote compound in Butea monosperma
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.cjac.2025.100499
Qianghua YUAN , Jun HAN
{"title":"A new coumaric acid diglucoside-sebacic acid glycoside heterozygote compound in Butea monosperma","authors":"Qianghua YUAN ,&nbsp;Jun HAN","doi":"10.1016/j.cjac.2025.100499","DOIUrl":"10.1016/j.cjac.2025.100499","url":null,"abstract":"<div><div>A new heterozygote compound (<strong>3</strong>) of coumaric acid diglucoside and sebacic acid glycoside and two known compounds (<strong>1, 2</strong>) were isolated from the seeds of <em>Butea monosperma</em>. Then, their chemical structures were identified by detailed spectral analysis, including 1D and 2D nuclear magnetic resonance (NMR), mass spectrometry (MS) and infrared (IR) spectroscopy. In addition, the antitumor activity study showed that compound <strong>2</strong> had a significant inhibitory effect on triple negative breast cancer (TNBC) cell line MDA-MB-231, and its IC<sub>50</sub> value was 1.546 μmol/L.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 3","pages":"Article 100499"},"PeriodicalIF":1.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular docking, dynamic molecular simulation and in silico ADMET screening study of novel bidentate tetrazolyl-adipate anti-HIV drugs candidate
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.cjac.2025.100498
Fatimazohra LENDA , Mohammed ER-RAJY , Asmae El CADI , Hamada IMTARA , Farhate GUENOUN , Hassan ALLOUCHI , Somdutt MUJWAR , Khalid NAJOUI , Omar M. NOMAN , Jean MARTINEZ , Frédéric LAMATY , Menana ELHALLAOUI
{"title":"Molecular docking, dynamic molecular simulation and in silico ADMET screening study of novel bidentate tetrazolyl-adipate anti-HIV drugs candidate","authors":"Fatimazohra LENDA ,&nbsp;Mohammed ER-RAJY ,&nbsp;Asmae El CADI ,&nbsp;Hamada IMTARA ,&nbsp;Farhate GUENOUN ,&nbsp;Hassan ALLOUCHI ,&nbsp;Somdutt MUJWAR ,&nbsp;Khalid NAJOUI ,&nbsp;Omar M. NOMAN ,&nbsp;Jean MARTINEZ ,&nbsp;Frédéric LAMATY ,&nbsp;Menana ELHALLAOUI","doi":"10.1016/j.cjac.2025.100498","DOIUrl":"10.1016/j.cjac.2025.100498","url":null,"abstract":"<div><div>In order to develop specific inhibitors of CYP3A4, we chose new derivatives of adipic acid the 2,5-(5-aryl tetrazol-2yl) dimethyl adipate L<sub>1</sub>-L<sub>5</sub>. During this study, the Ritonavir molecule known as inhibitor of the cytochrome CYP3A4 are chosen as a reference. A molecular docking simulation on the enzyme 7UAZ is conducted for the ligands L<sub>1</sub>-L<sub>5</sub>, in order to study the predictive binding affinity and the interaction mechanism of the 5-aryltetrazolyl substituents introduced at positions 2 and 5 of adipic acid. A molecular docking study revealed that the relative activation energy level ranged from –10.1 to –7.6 kcal/mol, falling within the range of Ritonavir at –9.0 kcal/mol, which confirms the stability of the ligands within the studied enzyme. The results show that the binding mode of the ligands on the enzyme 7UAZ varies significantly depending on the substituent at the -C5 position of the tetrazole, with the best results obtained for the ligands L<sub>2</sub> and L<sub>5</sub>. Then a comparative study based on silico ADMET properties selected only L<sub>2</sub> as a potential inhibitor of CYP3A4. A 100 ns molecular dynamics simulation on the ligand-protein complex highlights the stability of ligand L<sub>2</sub> within the 7UAZ protein.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 3","pages":"Article 100498"},"PeriodicalIF":1.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143436722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Application of nanoscale CeO2 as Fenton-like catalyst in the field of environment and bioscience
IF 1.2 4区 化学
Chinese Journal of Analytical Chemistry Pub Date : 2025-01-20 DOI: 10.1016/j.cjac.2025.100501
Han XU , Xiang CHU , Jing XU , Meng ZHAO , Lin PENG , Lingling ZHANG , Xiao WANG
{"title":"Application of nanoscale CeO2 as Fenton-like catalyst in the field of environment and bioscience","authors":"Han XU ,&nbsp;Xiang CHU ,&nbsp;Jing XU ,&nbsp;Meng ZHAO ,&nbsp;Lin PENG ,&nbsp;Lingling ZHANG ,&nbsp;Xiao WANG","doi":"10.1016/j.cjac.2025.100501","DOIUrl":"10.1016/j.cjac.2025.100501","url":null,"abstract":"<div><div>Fenton reaction has been regarded as one of the most potent ways to cost-efficiently degrade organic contaminants and cure cancer by inducing cell apoptosis and necrosis. However, commercial Fe-base catalysts and natural enzymes are suffering from high costs and low durability. Exploring a new catalyst for reducing cost and avoiding secondary pollution is demanding. Recent research illustrates that CeO<sub>2</sub> owns a specific oxygen vacancy structure and Ce<sup>3+</sup>/Ce<sup>4+</sup> redox cycle, which is thought to be the origin of Fenton-like reaction activities. Significantly, inducing heteroatoms promotes the concentration of oxygen vacancy and Ce<sup>3+</sup> ions, and the electrons transfer between Ce and heteroatoms accelerates the redox cycles. The broad reaction pH value and low biotoxicity endow CeO<sub>2</sub> with enormous potential in organic pollutants’ disposal and artificial enzyme for healthcare. Because of their excellent stability, Ce-base catalysts are more accessible for storage and transformation than natural enzymes. Meanwhile, electro-/photochemistry technologies are believed to reduce subsequent pollution and potentially be applied in biology fields. This review focuses on the Fenton-like reaction process and its application in environmental engineering and life science.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 3","pages":"Article 100501"},"PeriodicalIF":1.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143428719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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