Molecular docking is a commonly employed technique in structure-based drug design that generates the binding pose and affinity between ligands and targets. In the present study nine benzo[a]phenazin enaminone derivatives containing substituted aryl and heteroaryl amines were subjected to molecular docking (Auto Dock 4.2) studies for the inhibition of the ERK2 (Extracellular Signal-Regulated Kinase 2). The in silico molecular docking study results showed that, compounds D and E having minimum binding energy and have good affinity toward the active pocket. The compounds demonstrated comparable binding free energies, each at -10.5 kcal/mol, with the ligand binding sites located at ASP109(A) and the 1-H bonds positioned within a distance range of 2.98-2.99 Å. However, these compounds showed a higher ERK2 inhibitory effect compared to Purvalanol, the standard drug, which had a binding free energy of -7.5 kcal/mol. Purvalanol bound to the ligand binding sites at Met106(A) and Asn152(A), with the 2-H bonds situated at distances of 2.99 Å and 3.17 Å, respectively. Furthermore, the RMSD value for compounds D and E stabilizes around a consistent fixed value of 1.5, indicating a stable protein conformation. Moreover, molecular dynamics (MD) studies were conducted to evaluate the stability of the docked complexes with ligands D and E. We hypothesize that these compounds may inhibit ERK2 and could potentially be used as drugs for cancer treatment. Therefore, they can be regarded as potent inhibitors of ERK2 and effective anticancer compounds for therapeutic application.
分子对接是基于结构的药物设计中常用的一种技术，可生成配体与靶点之间的结合姿态和亲和力。本研究对含有取代芳基和杂芳基胺的九种苯并[a]吩嗪烯酮衍生物进行了分子对接（Auto Dock 4.2）研究，以抑制 ERK2（细胞外信号调节激酶 2）。硅学分子对接研究结果表明，化合物 D 和 E 的结合能最小，对活性口袋具有良好的亲和力。这两个化合物的结合自由能相当，均为-10.5 kcal/mol，配体结合位点位于 ASP109(A)，1-H 键的距离范围为 2.98-2.99 Å。Purvalanol 与 Met106(A) 和 Asn152(A) 的配体结合位点结合，2-H 键的距离分别为 2.99 Å 和 3.17 Å。此外，化合物 D 和 E 的 RMSD 值稳定在一致的固定值 1.5 左右，表明蛋白质构象稳定。此外，我们还进行了分子动力学（MD）研究，以评估与配体 D 和 E 的对接复合物的稳定性。因此，它们可被视为 ERK2 的强效抑制剂和有效的抗癌化合物，可用于治疗。
{"title":"Bioactivity of benzophenazine enaminone derivatives as inhibitors of ERK2 based on molecular docking and dynamics simulation studies","authors":"Abolfazl Olyaei, Monir Shalbafan, Mahdieh Sadeghpour","doi":"10.1039/d4nj00983e","DOIUrl":"https://doi.org/10.1039/d4nj00983e","url":null,"abstract":"Molecular docking is a commonly employed technique in structure-based drug design that generates the binding pose and affinity between ligands and targets. In the present study nine benzo[a]phenazin enaminone derivatives containing substituted aryl and heteroaryl amines were subjected to molecular docking (Auto Dock 4.2) studies for the inhibition of the ERK2 (Extracellular Signal-Regulated Kinase 2). The in silico molecular docking study results showed that, compounds D and E having minimum binding energy and have good affinity toward the active pocket. The compounds demonstrated comparable binding free energies, each at -10.5 kcal/mol, with the ligand binding sites located at ASP109(A) and the 1-H bonds positioned within a distance range of 2.98-2.99 Å. However, these compounds showed a higher ERK2 inhibitory effect compared to Purvalanol, the standard drug, which had a binding free energy of -7.5 kcal/mol. Purvalanol bound to the ligand binding sites at Met106(A) and Asn152(A), with the 2-H bonds situated at distances of 2.99 Å and 3.17 Å, respectively. Furthermore, the RMSD value for compounds D and E stabilizes around a consistent fixed value of 1.5, indicating a stable protein conformation. Moreover, molecular dynamics (MD) studies were conducted to evaluate the stability of the docked complexes with ligands D and E. We hypothesize that these compounds may inhibit ERK2 and could potentially be used as drugs for cancer treatment. Therefore, they can be regarded as potent inhibitors of ERK2 and effective anticancer compounds for therapeutic application.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Although direct conversion of syngas to gasoline fuel offers a promising route to produce liquid fuel from non-petroleum carbon resources, it remains a great challenge due to the low target products selectivity and poor catalyst stability. Hence, we designed a bifunctional catalyst consisting of SiO2-coated novel hierarchical porous cage active particles and hierarchical porous zeolites, which provides a C5-C11 hydrocarbons selectivity of 63.5 wt%, and this content is reached to 99.3 % in C5+ hydrocarbons with an aromatic content of 25.7 % at 280 oC. Particularly, this vale is within the range of the restricted aromatic content. As the reaction temperature is elevated to 310 oC, zeolit-24 receives an excellent aromatic selectivity of 64.4 % in liquid hydrocarbons. This is mainly because the zeolite provides a higher acidity at a rather high reaction temperature that facilitates the formation of hydrocarbons in liquid phase towards aromatics rather than i-C5+. Aside from aromatic, a high i-C5+ content of 77.4 % in liquid hydrocarbons are obtained at 280 o over FeZ-16. At the given condition, the synthesized hybrid catalysts are benefit for the production of gasoline fuels consisting of aromatics and i-C5+. In especial, 280 oC corresponds with an optimum selectivity to i-C5+, and 310 oC is suitable for the formation of aromatic. It provides a strategy for the design and preparation of novel and efficient catalysts.
{"title":"Design of novel hierarchical cage active particles and zeolite for direct conversion of syngas to gasoline fuel","authors":"Yulan Zhang, Xizhu Lin","doi":"10.1039/d4nj00900b","DOIUrl":"https://doi.org/10.1039/d4nj00900b","url":null,"abstract":"Although direct conversion of syngas to gasoline fuel offers a promising route to produce liquid fuel from non-petroleum carbon resources, it remains a great challenge due to the low target products selectivity and poor catalyst stability. Hence, we designed a bifunctional catalyst consisting of SiO2-coated novel hierarchical porous cage active particles and hierarchical porous zeolites, which provides a C5-C11 hydrocarbons selectivity of 63.5 wt%, and this content is reached to 99.3 % in C5+ hydrocarbons with an aromatic content of 25.7 % at 280 oC. Particularly, this vale is within the range of the restricted aromatic content. As the reaction temperature is elevated to 310 oC, zeolit-24 receives an excellent aromatic selectivity of 64.4 % in liquid hydrocarbons. This is mainly because the zeolite provides a higher acidity at a rather high reaction temperature that facilitates the formation of hydrocarbons in liquid phase towards aromatics rather than i-C5+. Aside from aromatic, a high i-C5+ content of 77.4 % in liquid hydrocarbons are obtained at 280 o over FeZ-16. At the given condition, the synthesized hybrid catalysts are benefit for the production of gasoline fuels consisting of aromatics and i-C5+. In especial, 280 oC corresponds with an optimum selectivity to i-C5+, and 310 oC is suitable for the formation of aromatic. It provides a strategy for the design and preparation of novel and efficient catalysts.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Covalent triazine frameworks (CTFs) containing S heteroatom are promising materials for applications in photocatalysis due to their donor-acceptor-type structures, which can improve the mobility of carriers in polymers. Herein, a series of composites (TTBT-COF@PEGx, X = 10, 20, and 30) were prepared based on CTF containing S heteroatoms and polyethylene glycol (PEG) by a two-step reaction. The results show that the photocatalytic hydrogen evolution rate of TTBT-COF@PEG30 is 1.51 times that of pristine TTBT-COF. The significantly improvement was attribute to PEG in the pores, which results in stable layered structure, reduced distortion and deformation of the skeleton, and rapid separation and transportation of photogenerated electron-holes.
含有 S 杂原子的共价三嗪框架（CTFs）因其供体-受体型结构可提高载流子在聚合物中的流动性，而成为光催化领域具有应用前景的材料。本文以含 S 杂原子的 CTF 和聚乙二醇（PEG）为基础，通过两步反应制备了一系列复合材料（TTBT-COF@PEGx，X = 10、20 和 30）。结果表明，TTBT-COF@PEG30 的光催化氢进化率是原始 TTBT-COF 的 1.51 倍。这一明显改善归功于孔隙中的 PEG，它能形成稳定的层状结构，减少骨架的扭曲和变形，以及光生电子孔的快速分离和传输。
{"title":"Enhancement of covalent triazine framework containing S heteroatom for photocatalytic hydrogen evolution: The role of composite PEG","authors":"Chan Yao, Shuhao Wang, Yixuan Zha, Yanhong Xu","doi":"10.1039/d4nj01870b","DOIUrl":"https://doi.org/10.1039/d4nj01870b","url":null,"abstract":"Covalent triazine frameworks (CTFs) containing S heteroatom are promising materials for applications in photocatalysis due to their donor-acceptor-type structures, which can improve the mobility of carriers in polymers. Herein, a series of composites (TTBT-COF@PEGx, X = 10, 20, and 30) were prepared based on CTF containing S heteroatoms and polyethylene glycol (PEG) by a two-step reaction. The results show that the photocatalytic hydrogen evolution rate of TTBT-COF@PEG30 is 1.51 times that of pristine TTBT-COF. The significantly improvement was attribute to PEG in the pores, which results in stable layered structure, reduced distortion and deformation of the skeleton, and rapid separation and transportation of photogenerated electron-holes.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ni Yan, Long-Hui Duan, Min He, Wen Luo, Zhitong Ou, Jing Wang
The extensive use of sulfonamide antibiotics (SAs) proved to be harmful to humans and the environment, and thus, the treatment of SAs in water is imminent. In this work, mesoporous SBA-15 silicon was modified using N-[3-(trimethoxysilyl)propyl]ethylenediamine (AAPTMS) through the formation of AAPTMS-SBA-15. The adsorption performance of AAPTMS-SBA-15 toward sulfamethizole (SIZ) was investigated in the absence and presence of various metal ions, and the results reveal that the introduction of Ni2+ substantially improved the adsorption capacity of SIZ. To maximize the adsorption performance toward SIZ, AAPTMS-SBA-15 was then combined with the heavy metal Ni2+ to prepare Ni-AAPTMS-SBA-15. Subsequently, the adsorption performance and behavior of Ni-AAPTMS-SBA-15 were studied in terms of pH, adsorbent dosage, kinetics, isothermal adsorption and thermodynamics. SIZ exhibited spontaneous and exothermic adsorption on Ni-AAPTMS-SBA-15, which rapidly reached equilibrium within 2 min, a maximum adsorption capacity was of 188.68 mg/g at pH = 5.0 and adsorbent dosage of 8 mg. The effective adsorption of SIZ was attributed to the combined mechanism of electrostatic interaction, complexation and pore-filling.
{"title":"Metal ion-supported mesoporous silica materials for the removal of sulfamethizole from water","authors":"Ni Yan, Long-Hui Duan, Min He, Wen Luo, Zhitong Ou, Jing Wang","doi":"10.1039/d4nj01523a","DOIUrl":"https://doi.org/10.1039/d4nj01523a","url":null,"abstract":"The extensive use of sulfonamide antibiotics (SAs) proved to be harmful to humans and the environment, and thus, the treatment of SAs in water is imminent. In this work, mesoporous SBA-15 silicon was modified using N-[3-(trimethoxysilyl)propyl]ethylenediamine (AAPTMS) through the formation of AAPTMS-SBA-15. The adsorption performance of AAPTMS-SBA-15 toward sulfamethizole (SIZ) was investigated in the absence and presence of various metal ions, and the results reveal that the introduction of Ni2+ substantially improved the adsorption capacity of SIZ. To maximize the adsorption performance toward SIZ, AAPTMS-SBA-15 was then combined with the heavy metal Ni2+ to prepare Ni-AAPTMS-SBA-15. Subsequently, the adsorption performance and behavior of Ni-AAPTMS-SBA-15 were studied in terms of pH, adsorbent dosage, kinetics, isothermal adsorption and thermodynamics. SIZ exhibited spontaneous and exothermic adsorption on Ni-AAPTMS-SBA-15, which rapidly reached equilibrium within 2 min, a maximum adsorption capacity was of 188.68 mg/g at pH = 5.0 and adsorbent dosage of 8 mg. The effective adsorption of SIZ was attributed to the combined mechanism of electrostatic interaction, complexation and pore-filling.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
NASICON-type sodium vanadium phosphate (Na3V2(PO4)3) as a cathode for sodium-ion batteries has attracted widespread research interest due to its high operating voltage (∼3.3 V) and stable three-dimensional structural framework. However, it suffers from low specific capacity due to its poor electronic conductivity and limited redox features. To increase the specific discharge capacity of Na3V2(PO4)3, structural modifications are necessary. Thus, it is important to probe the influence of synthetic routes on the electrochemical performance of NASICON-type Na3V2(PO4)3 (NVP). Herein, sodium vanadium phosphate was synthesized using a sol–gel method (NVP-SG) and a solid-state route (NVP-SS). NVP cathodes were tested and examined for laboratory prototype CR-2032 coin-type sodium-ion batteries. The NVP-SG cathode exhibited a passable discharge capacity of 130 mA h g−1 at a 0.1C rate, whereas the NVP-SS cathode delivered a high discharge capacity of 160 mA h g−1 at a 0.1C rate. The detailed charge storage modes of NVP synthesized through solid-state (NVP-SS) and sol–gel (NVP-SG) synthesis were examined by means of Dunn's analysis. Dunn's analysis confirmed that the charge storage is dominated by the diffusive mode at the peak potential region and the capacitive mode at the non-peak potential regions.
NASICON 型磷酸钒钠（Na3V2(PO4)3）作为钠离子电池的阴极，因其较高的工作电压（∼3.3 V）和稳定的三维结构框架而引起了广泛的研究兴趣。然而，由于其电子导电性差和有限的氧化还原特性，它的比容量较低。要提高 Na3V2(PO4)3 的比放电容量，必须对其结构进行改性。因此，探究合成路线对 NASICON 型 Na3V2(PO4)3 (NVP) 电化学性能的影响非常重要。本文采用溶胶-凝胶法（NVP-SG）和固态法（NVP-SS）合成了磷酸钒钠。对实验室原型 CR-2032 纽扣型钠离子电池的 NVP 阴极进行了测试和检验。NVP-SG 阴极在 0.1C 放电速率下的放电容量为 130 mA h g-1，而 NVP-SS 阴极在 0.1C 放电速率下的放电容量高达 160 mA h g-1。通过邓恩分析法研究了固态合成（NVP-SS）和溶胶凝胶合成（NVP-SG）的 NVP 的详细电荷存储模式。邓恩分析证实，电荷存储在峰值电位区域主要是扩散模式，在非峰值电位区域主要是电容模式。
{"title":"Sodium-ion battery using a NASICON-type Na3V2(PO4)3 cathode: quantification of diffusive and capacitive Na+ charge storage","authors":"Sivasubramaniam Ragul, Annadoure Prabakaran, Elayaperumal Sujithkrishnan, Kalidoss Kannadasan, Perumal Elumalai","doi":"10.1039/d4nj02108h","DOIUrl":"https://doi.org/10.1039/d4nj02108h","url":null,"abstract":"NASICON-type sodium vanadium phosphate (Na<small><sub>3</sub></small>V<small><sub>2</sub></small>(PO<small><sub>4</sub></small>)<small><sub>3</sub></small>) as a cathode for sodium-ion batteries has attracted widespread research interest due to its high operating voltage (∼3.3 V) and stable three-dimensional structural framework. However, it suffers from low specific capacity due to its poor electronic conductivity and limited redox features. To increase the specific discharge capacity of Na<small><sub>3</sub></small>V<small><sub>2</sub></small>(PO<small><sub>4</sub></small>)<small><sub>3</sub></small>, structural modifications are necessary. Thus, it is important to probe the influence of synthetic routes on the electrochemical performance of NASICON-type Na<small><sub>3</sub></small>V<small><sub>2</sub></small>(PO<small><sub>4</sub></small>)<small><sub>3</sub></small> (NVP). Herein, sodium vanadium phosphate was synthesized using a sol–gel method (NVP-SG) and a solid-state route (NVP-SS). NVP cathodes were tested and examined for laboratory prototype CR-2032 coin-type sodium-ion batteries. The NVP-SG cathode exhibited a passable discharge capacity of 130 mA h g<small><sup>−1</sup></small> at a 0.1C rate, whereas the NVP-SS cathode delivered a high discharge capacity of 160 mA h g<small><sup>−1</sup></small> at a 0.1C rate. The detailed charge storage modes of NVP synthesized through solid-state (NVP-SS) and sol–gel (NVP-SG) synthesis were examined by means of Dunn's analysis. Dunn's analysis confirmed that the charge storage is dominated by the diffusive mode at the peak potential region and the capacitive mode at the non-peak potential regions.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lin Liu, Ming Wang, Yiping Zhan, Zhiqian Lin, Shenglei Xiong, Hailin Ye, Yu Luo, Fenghe Fu, Zhandong Ren, Yuchan Zhu
It is very urgent to solve the problem of electrolytic efficiency of chlorine evolution in extremely dilute chlorine-containing solution for the electrochemical advanced oxidation process, electrochemical antifouling and chlorine-containing disinfectant preparation. In this paper, the IrO2-Ta2O5 electrode is modified by SnOx, and the activity and selectivity of chlorine evolution reaction (CER) are successfully improved. The modification of SnOx changes the electronic structure of IrO2-Ta2O5, thus affecting the electrochemical reaction process and mechanism. Compared with those of IrO2-Ta2O5 electrode, the CER activity of SnOx@IrO2-Ta2O5 electrode is increased, while the OER activity is decreased. At a current density of 50 mA cm-2, the potential difference between CER and OER of the SnOx@IrO2-Ta2O5-3 electrode is 254 mV, which is 89 mV higher than that of the IrO2-Ta2O5 electrode. This proves that the selectivity of CER at the SnOx@IrO2-Ta2O5 electrode has been improved. Due to the low concentration of chloride ion, the current efficiency of IrO2-Ta2O5 electrode is only 10.7%. The current efficiency of SnOx@IrO2-Ta2O5-1(2,3) electrode increases to 23.6%, 36.7% and 49.6% respectively. For the IrO2-Ta2O5 electrode, its rate-determining step (RDS) is the second electron transfer. However, for the SnOx@IrO2-Ta2O5-3 electrode, its RDS is the electrochemical desorption. It can be inferred that the modification of SnOx can accelerate the electrochemical desorption of adsorbed Cl. In addition, that application of SnOx@IrO2-Ta2O5 electrode in the preparation of AEW is investigate. The HClO of AEW2 (prepared by SnOx@IrO2-Ta2O5-3 electrode) is 1.85 mmol L-1, which is 4.6 times that of AEW1 (prepared by IrO2-Ta2O5 electrode).
{"title":"Improvement of chlorine evolution activity of SnOx@IrO2-Ta2O5 electrode and its application in electrolysis of extremely dilute chlorine-containing solution","authors":"Lin Liu, Ming Wang, Yiping Zhan, Zhiqian Lin, Shenglei Xiong, Hailin Ye, Yu Luo, Fenghe Fu, Zhandong Ren, Yuchan Zhu","doi":"10.1039/d4nj01829j","DOIUrl":"https://doi.org/10.1039/d4nj01829j","url":null,"abstract":"It is very urgent to solve the problem of electrolytic efficiency of chlorine evolution in extremely dilute chlorine-containing solution for the electrochemical advanced oxidation process, electrochemical antifouling and chlorine-containing disinfectant preparation. In this paper, the IrO2-Ta2O5 electrode is modified by SnOx, and the activity and selectivity of chlorine evolution reaction (CER) are successfully improved. The modification of SnOx changes the electronic structure of IrO2-Ta2O5, thus affecting the electrochemical reaction process and mechanism. Compared with those of IrO2-Ta2O5 electrode, the CER activity of SnOx@IrO2-Ta2O5 electrode is increased, while the OER activity is decreased. At a current density of 50 mA cm-2, the potential difference between CER and OER of the SnOx@IrO2-Ta2O5-3 electrode is 254 mV, which is 89 mV higher than that of the IrO2-Ta2O5 electrode. This proves that the selectivity of CER at the SnOx@IrO2-Ta2O5 electrode has been improved. Due to the low concentration of chloride ion, the current efficiency of IrO2-Ta2O5 electrode is only 10.7%. The current efficiency of SnOx@IrO2-Ta2O5-1(2,3) electrode increases to 23.6%, 36.7% and 49.6% respectively. For the IrO2-Ta2O5 electrode, its rate-determining step (RDS) is the second electron transfer. However, for the SnOx@IrO2-Ta2O5-3 electrode, its RDS is the electrochemical desorption. It can be inferred that the modification of SnOx can accelerate the electrochemical desorption of adsorbed Cl. In addition, that application of SnOx@IrO2-Ta2O5 electrode in the preparation of AEW is investigate. The HClO of AEW2 (prepared by SnOx@IrO2-Ta2O5-3 electrode) is 1.85 mmol L-1, which is 4.6 times that of AEW1 (prepared by IrO2-Ta2O5 electrode).","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141532733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
During the course of disease progression, changes in nucleic acid and non-nucleic acid marker content can serve as indicators for disease diagnosis. The clustered regularly spaced short palindromic repeats (CRISPR) /Cas12a system, as a natural amplifier, has been widely exploited to construct amplified detection platforms for various analytes detection owing to its advantages of simplicity, high activity, and strong specificity. Nowadays, most of the focus use of nucleic acid chains as response elements to activate Cas12a. So, the development of switchable crRNA-based detection methods is still urgent to be excavated to expand its applications in non-nucleic acids analytes quantification. A powerful and universal fluorescent sensing platform for the detection of non-nucleic acid analytes based on programmable switch of CRISPR/Cas12 activity via modulating crRNA conformation is proposed. In this system, two state, in which the crRNA sequence is partially caged with the specially designed blocker DNA (“locked state” ) and the native crRNA is regained after blocker DNA get lost (“unlocked state” ) are modulated through target recognition. When the target is present, the function of the CRISPR/Cas12a system can rapidly reinstated by switching lockeing to unlocking to cleave fluorescent reporters for signal output. As proof-of-concept example, this platform is demonstrated to enable to detect three analytes including adenosine triphosphate (ATP), glutathione (GSH), formamidopyrimidine-DNA glycosylase (Fpg) with high specificity and good sensitivity (LODATP = 0.046 μM, LODGSH = 0.1 μM, LODFpg = 0.2 U/mL). Moreover, by importing programmable modular, a set of CRISPR/Cas12 system-based logic gate is successfully constructed. Our constructed switchable crRNA-based sensing platform is universal, in which the target binding event is converting into the tunable trans-cleavage of ssDNA reporter via Cas12a, thus this platform can be expanded for detecting a wide spectrum of analytes by redesigning the corresponding sequence for target recognition. With its capacities of universality, robustness, convenience, and programmability, the present platform indeed provides a useful and practical tool for molecular diagnosis and biomedicine research.
{"title":"Programmable CRISPR/Cas12a Activity by Adjusting Guide RNA Conformation for Non-nucleic Acid Markers Analysis and Logic Gate Applications","authors":"Huihui Wang, Zhixue Zhu, Huan Pan, Zhiqiang Guo, Mingshuo Zhang, Yanling Meng, Xudong Yue, Yu Wang, Su Liu, Jinghua Yu, Jiadong Huang","doi":"10.1039/d4nj01502a","DOIUrl":"https://doi.org/10.1039/d4nj01502a","url":null,"abstract":"During the course of disease progression, changes in nucleic acid and non-nucleic acid marker content can serve as indicators for disease diagnosis. The clustered regularly spaced short palindromic repeats (CRISPR) /Cas12a system, as a natural amplifier, has been widely exploited to construct amplified detection platforms for various analytes detection owing to its advantages of simplicity, high activity, and strong specificity. Nowadays, most of the focus use of nucleic acid chains as response elements to activate Cas12a. So, the development of switchable crRNA-based detection methods is still urgent to be excavated to expand its applications in non-nucleic acids analytes quantification. A powerful and universal fluorescent sensing platform for the detection of non-nucleic acid analytes based on programmable switch of CRISPR/Cas12 activity via modulating crRNA conformation is proposed. In this system, two state, in which the crRNA sequence is partially caged with the specially designed blocker DNA (“locked state” ) and the native crRNA is regained after blocker DNA get lost (“unlocked state” ) are modulated through target recognition. When the target is present, the function of the CRISPR/Cas12a system can rapidly reinstated by switching lockeing to unlocking to cleave fluorescent reporters for signal output. As proof-of-concept example, this platform is demonstrated to enable to detect three analytes including adenosine triphosphate (ATP), glutathione (GSH), formamidopyrimidine-DNA glycosylase (Fpg) with high specificity and good sensitivity (LODATP = 0.046 μM, LODGSH = 0.1 μM, LODFpg = 0.2 U/mL). Moreover, by importing programmable modular, a set of CRISPR/Cas12 system-based logic gate is successfully constructed. Our constructed switchable crRNA-based sensing platform is universal, in which the target binding event is converting into the tunable trans-cleavage of ssDNA reporter via Cas12a, thus this platform can be expanded for detecting a wide spectrum of analytes by redesigning the corresponding sequence for target recognition. With its capacities of universality, robustness, convenience, and programmability, the present platform indeed provides a useful and practical tool for molecular diagnosis and biomedicine research.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Designing a superior micro–nano structure is conducive to boosting the capacitance performance of electroactive materials. Herein, the three-dimensional NiCo2O4 hierarchical nanosheet-wire composite structure (NiCo2O4 HNSW) was fabricated by a one-step hydrothermal process followed by calcination. The hierarchical structure consisted of numerous nanowires grown at the end of nanosheets. The unique nanosheet-wire structure can enlarge the contact area between the electrode and electrolyte, accelerate electron transport, expose more active sites, and accelerate the diffusion of the electrolyte ions. The NiCo2O4 HNSW electrode displayed an impressive specific capacity of 992.8 C g−1 at 1 A g−1 and demonstrated an outstanding capacity retention of 70.1% at 20 A g−1 for 12 000 charge–discharge cycles. The hybrid supercapacitor demonstrated an energy density of 44.3 W h kg−1 at a power density of 800 W kg−1.
设计优异的微纳结构有利于提高电活性材料的电容性能。本文通过一步水热法和煅烧法制备了三维镍钴氧化物纳米片-线复合结构（NiCo2O4 HNSW）。分层结构由生长在纳米片末端的大量纳米线组成。这种独特的纳米片-线结构可以扩大电极与电解质之间的接触面积，加速电子传输，暴露更多的活性位点，并加速电解质离子的扩散。镍钴氧化物 HNSW 电极在 1 A g-1 时的比容量达到了惊人的 992.8 C g-1，在 20 A g-1 时的容量保持率为 70.1%，充放电循环次数为 12,000 次。在功率密度为 800 W kg-1 时，混合超级电容器的能量密度为 44.3 W h kg-1。
{"title":"Facile fabrication of three-dimensional NiCo2O4 hierarchical nanosheet-wire structure for high-performance supercapacitors","authors":"Junyan Huang, Jinjie Zhou, Lijun Liu, Yaxi Zheng, Yin Wang, Xing Chen","doi":"10.1039/d4nj01267d","DOIUrl":"https://doi.org/10.1039/d4nj01267d","url":null,"abstract":"Designing a superior micro–nano structure is conducive to boosting the capacitance performance of electroactive materials. Herein, the three-dimensional NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small> hierarchical nanosheet-wire composite structure (NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small> HNSW) was fabricated by a one-step hydrothermal process followed by calcination. The hierarchical structure consisted of numerous nanowires grown at the end of nanosheets. The unique nanosheet-wire structure can enlarge the contact area between the electrode and electrolyte, accelerate electron transport, expose more active sites, and accelerate the diffusion of the electrolyte ions. The NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small> HNSW electrode displayed an impressive specific capacity of 992.8 C g<small><sup>−1</sup></small> at 1 A g<small><sup>−1</sup></small> and demonstrated an outstanding capacity retention of 70.1% at 20 A g<small><sup>−1</sup></small> for 12 000 charge–discharge cycles. The hybrid supercapacitor demonstrated an energy density of 44.3 W h kg<small><sup>−1</sup></small> at a power density of 800 W kg<small><sup>−1</sup></small>.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141501269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Te4+-doped Cs2ZrCl6 vacancy-ordered perovskites with excitation wavelength-dependent tunable color have been synthesised by a simple precipitation method at room temperature, with two luminescent centres originating from the Te4+ and the STE (self-trapping exciton) of the Cs2ZrCl6 itself, respectively. They exhibit two different emission characteristics at 254 nm and 365 nm excitation wavelengths. At an excitation wavelength of 254 nm, the emission characteristics allow Te4+-doped Cs2ZrCl6 to exhibit tunable emission from blue to white to yellow under the control of Te4+ doping. And the excitation wavelength of 365 nm shows yellow emission. Te4+ doped Cs2ZrCl6 phosphors were used for optical anti-counterfeiting, and the anti-counterfeiting patterns were well distinguished under 254 nm and 365 nm UV lamps, demonstrating the potential of this excitation wavelength-dependent tunable color material for optical anti-counterfeiting applications.
{"title":"Excitation wavelength-dependent tunable color Te4+-doped Cs2ZrCl6 vacancy-ordered perovskites for optical anti-counterfeiting","authors":"Yu Qi, Chengyue Xin, Wenjun Zhang, Zhongfa Li, Zihan Chen, Zhongyu Duan","doi":"10.1039/d4nj01645a","DOIUrl":"https://doi.org/10.1039/d4nj01645a","url":null,"abstract":"Te<small><sup>4+</sup></small>-doped Cs<small><sub>2</sub></small>ZrCl<small><sub>6</sub></small> vacancy-ordered perovskites with excitation wavelength-dependent tunable color have been synthesised by a simple precipitation method at room temperature, with two luminescent centres originating from the Te<small><sup>4+</sup></small> and the STE (self-trapping exciton) of the Cs<small><sub>2</sub></small>ZrCl<small><sub>6</sub></small> itself, respectively. They exhibit two different emission characteristics at 254 nm and 365 nm excitation wavelengths. At an excitation wavelength of 254 nm, the emission characteristics allow Te<small><sup>4+</sup></small>-doped Cs<small><sub>2</sub></small>ZrCl<small><sub>6</sub></small> to exhibit tunable emission from blue to white to yellow under the control of Te<small><sup>4+</sup></small> doping. And the excitation wavelength of 365 nm shows yellow emission. Te<small><sup>4+</sup></small> doped Cs<small><sub>2</sub></small>ZrCl<small><sub>6</sub></small> phosphors were used for optical anti-counterfeiting, and the anti-counterfeiting patterns were well distinguished under 254 nm and 365 nm UV lamps, demonstrating the potential of this excitation wavelength-dependent tunable color material for optical anti-counterfeiting applications.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Suzuka Noda, Yasushi Sato, Takuya Hasegawa, Masato Kakihana, Shu Yin
The photoluminescence properties of f–f emission-type phosphors are strongly dependent on the electronic structure of the host materials. This study investigated in detail the relationship between the bandgap energy and the photoluminescence properties of Pr3+. CaTa2/3Mg1/3O3–CaTaO2N solid solutions, Ca3Ta3-xMgxO6+3xN3-3x (0.00 ≦ x ≦ 1.00), were chosen as the host material for the approach used herein. The bandgap energy level (Eg) for the Ca3Ta3-xMgxO6+3xN3-3x solid solutions was systematically changed from 2.7 to 5.1 eV by controlling the Mg/Ta and O/N ratios. The photoluminescence excitation and emission controls were systematically performed by engineering Eg for the samples. In the excitation spectra, the maximum photoluminescence excitation wavelength shifted to a shorter wavelength according to the Eg expansion. In the emission spectra, the red emission assigned to the 1D2–3H4 levels of Pr3+ in the samples with x = 0.25–0.50 could be excited at near-UV light regions (350 nm) when the Eg in the host materials was adjusted to approximately 3.0 eV. Conversely, several emissions, including a green emission belonging to the 3P0–3H4 levels of Pr3+, were observed when the Eg of the samples with x = 0.75–0.95 became larger than 3.0 eV. The results indicate that the photoluminescence properties of the f–f emission-type phosphors are attributed to the Eg in the host materials.
{"title":"Relationship between Bandgap Energy and Photoluminescence Properties of Pr3+-activated Complex Perovskite Oxide by Cation–Nitrogen Substitution","authors":"Suzuka Noda, Yasushi Sato, Takuya Hasegawa, Masato Kakihana, Shu Yin","doi":"10.1039/d3nj05682a","DOIUrl":"https://doi.org/10.1039/d3nj05682a","url":null,"abstract":"The photoluminescence properties of <em>f</em>–<em>f</em> emission-type phosphors are strongly dependent on the electronic structure of the host materials. This study investigated in detail the relationship between the bandgap energy and the photoluminescence properties of Pr<small><sup>3+</sup></small>. CaTa<small><sub>2/3</sub></small>Mg<small><sub>1/3</sub></small>O<small><sub>3</sub></small>–CaTaO<small><sub>2</sub></small>N solid solutions, Ca<small><sub>3</sub></small>Ta<small><sub>3-x</sub></small>Mg<small><sub>x</sub></small>O<small><sub>6+3x</sub></small>N<small><sub>3-3x</sub></small> (0.00 ≦ x ≦ 1.00), were chosen as the host material for the approach used herein. The bandgap energy level (<em>E<small><sub>g</sub></small></em>) for the Ca<small><sub>3</sub></small>Ta<small><sub>3-x</sub></small>Mg<small><sub>x</sub></small>O<small><sub>6+3x</sub></small>N<small><sub>3-3x</sub></small> solid solutions was systematically changed from 2.7 to 5.1 eV by controlling the Mg/Ta and O/N ratios. The photoluminescence excitation and emission controls were systematically performed by engineering <em>E<small><sub>g</sub></small></em> for the samples. In the excitation spectra, the maximum photoluminescence excitation wavelength shifted to a shorter wavelength according to the <em>E<small><sub>g</sub></small></em> expansion. In the emission spectra, the red emission assigned to the <small><sup>1</sup></small>D<small><sub>2</sub></small>–<small><sup>3</sup></small>H<small><sub>4</sub></small> levels of Pr<small><sup>3+</sup></small> in the samples with x = 0.25–0.50 could be excited at near-UV light regions (350 nm) when the <em>E<small><sub>g</sub></small></em> in the host materials was adjusted to approximately 3.0 eV. Conversely, several emissions, including a green emission belonging to the <small><sup>3</sup></small>P<small><sub>0</sub></small>–<small><sup>3</sup></small>H<small><sub>4</sub></small> levels of Pr<small><sup>3+</sup></small>, were observed when the <em>E<small><sub>g</sub></small></em> of the samples with x = 0.75–0.95 became larger than 3.0 eV. The results indicate that the photoluminescence properties of the <em>f</em>–<em>f</em> emission-type phosphors are attributed to the <em>E<small><sub>g</sub></small></em> in the host materials.","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141523858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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