ACS Omega最新文献

筛选
英文 中文
CHIMERA_NA: A Customizable Mutagenesis Tool for Structural Manipulations in Nucleic Acids and Their Complexes CHIMERA_NA:用于核酸及其复合物结构操作的可定制突变工具
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-13 DOI: 10.1021/acsomega.4c0595410.1021/acsomega.4c05954
Pradeep Pant*, 
{"title":"CHIMERA_NA: A Customizable Mutagenesis Tool for Structural Manipulations in Nucleic Acids and Their Complexes","authors":"Pradeep Pant*,&nbsp;","doi":"10.1021/acsomega.4c0595410.1021/acsomega.4c05954","DOIUrl":"https://doi.org/10.1021/acsomega.4c05954https://doi.org/10.1021/acsomega.4c05954","url":null,"abstract":"<p >Studying the structure and dynamics of nucleic acids and their complexes is crucial for understanding fundamental biological processes and developing therapeutic interventions. However, the limited availability of experimentally characterized nucleic acid structures poses a challenge for exploring their properties comprehensively. To address this, we developed a customizable mutagenesis tool, CHIMERA_NA, to manipulate nucleic acid structures and their complexes. Utilizing the user-friendly CHIMERA_NA, researchers can perform mutations in nucleic acid structures, enabling the exploration of diverse structural configurations and dynamic behaviors. The tool offers the flexibility to generate all possible combinations of mutations or specific user-defined mutations based on research requirements. CHIMERA_NA leverages the capabilities of UCSF Chimera software, a widely used platform for molecular structure analysis, to facilitate the generation of mutations in nucleic acids. Our tool modifies the reference structure of nucleic acids or their complexes to generate initial coordinates of mutated structures/complexes within seconds for further computational exploration. This capability allows users to extend their investigations beyond structural repositories, enabling the study of DNA/RNA drug recognition, nucleic acid–protein interactions, and the intrinsic structural and dynamic properties of nucleic acids. By providing a user-friendly and customizable approach to nucleic acid mutagenesis, CHIMERA_NA contributes to advancing our understanding of nucleic acid biology and facilitating drug discovery efforts targeting nucleic acid-based mechanisms. CHIMERA_NA is freely available in the Supporting Information of this article.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c05954","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Coal Cryogenic Treatment Temperature Response Model under Multiphase Coupling Effect 多相耦合效应下煤炭低温处理温度响应模型
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-13 DOI: 10.1021/acsomega.4c0581610.1021/acsomega.4c05816
Shanxue Zhang, Zhaofeng Wang*, Daopeng Fan, Yang Qiu and Yanqi Chen, 
{"title":"Coal Cryogenic Treatment Temperature Response Model under Multiphase Coupling Effect","authors":"Shanxue Zhang,&nbsp;Zhaofeng Wang*,&nbsp;Daopeng Fan,&nbsp;Yang Qiu and Yanqi Chen,&nbsp;","doi":"10.1021/acsomega.4c0581610.1021/acsomega.4c05816","DOIUrl":"https://doi.org/10.1021/acsomega.4c05816https://doi.org/10.1021/acsomega.4c05816","url":null,"abstract":"<p >The coal is affected by the latent heat of the phase change of in situ and migrating water and the exothermic heat of gas adsorbed by the coal during the freezing process, which leads to different temperatures at different locations and times inside the coal. Relying on the independently developed simulation platform for the freezing response characteristics of gas-containing coal, simulation experiments on the internal temperature change of the coal freezing process under different ambient cryogenic treatment temperatures were carried out, and the effects of the phase change latent heat of the in situ water and migrating water and the exothermic heat of gas adsorbed by the coal on the freezing coal temperature field were taken into account, so as to establish a temperature field model of the cryogenic treatment process of the coal under the influence of the thermal effect of the water and gas and construct the internal heat transfer model of the freezing coal with the aid of COMSOL. The internal heat transfer of frozen coal was constructed with the help of COMSOL, and the mathematical model of temperature field proposed in this paper was simulated and verified. The results show that the change in temperature with time in the coal cryogenic treatment process is consistent with the experimental law. It is generally divided into four stages: rapid decline, short stabilization, slow decline, and relative stability, and the maximum error between the simulation temperature and the experimentally measured temperature is 0.85 K. The rate of temperature decrease of coal during the cryogenic treatment process is accelerated with the decrease of ambient freezing temperature, and the duration of short stabilization of temperature is shortened in the stage of water phase change. The mathematical model proposed in this article can be used to simulate and characterize the temperature field distribution and changes during the cryogenic treatment process of water-containing gas-containing coal.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c05816","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142309816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Flexible Wearable Tri-notched UWB Antenna Printed with Silver Conductive Materials 用银导电材料印制的柔性可穿戴三缺口 UWB 天线
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0507110.1021/acsomega.4c05071
Wendong Yang*, Xi Cheng, Xun Zhao and Jia Wang, 
{"title":"Flexible Wearable Tri-notched UWB Antenna Printed with Silver Conductive Materials","authors":"Wendong Yang*,&nbsp;Xi Cheng,&nbsp;Xun Zhao and Jia Wang,&nbsp;","doi":"10.1021/acsomega.4c0507110.1021/acsomega.4c05071","DOIUrl":"https://doi.org/10.1021/acsomega.4c05071https://doi.org/10.1021/acsomega.4c05071","url":null,"abstract":"<p >The advancement of Internet of Things and associated technologies has led to the widespread usage of smart wearable devices, greatly boosting the demand for flexible antennas, which are critical electromagnetic components in such devices. Additive manufacturing technologies provide a feasible solution for the creation of wearable and flexible antennas. However, performance reliability under deformation and radiation safety near the human body are two issues that need to be solved for such antennas. Currently, there are few reports on compact, flexible ultrawideband (UWB) antennas with more notch numbers, reliable bendability, and radiation safety. In this paper, a UWB antenna with trinotched characteristics for wearable applications was proposed and developed using printable conductive silver materials consisting of silver microflakes or silver nanoparticles. The antenna has a compact size of 18 × 20 × 0.12 mm<sup>3</sup> and adopts a gradient feeder and a radiation patch with three folding slots. It was fabricated on transparent and flexible poly(ethylene terephthalate) film substrates, using screen printing and inkjet printing. The measurement results demonstrated that the fabricated antennas could cover the UWB band (2.35–10.93 GHz) while efficiently filtering out interferences from the C-band downlink satellite system (3.43–4.21 GHz), wireless local area networks (4.66–5.29 GHz), and X-band uplink satellite system (6.73–8.02 GHz), which was consistent with the simulation results. The bendability and radiation safety of the antennas were evaluated, proving their feasibility for usage under bending conditions and near the human body. Additionally, it was found that the screen-printed antenna performed better after bending. The research is expected to provide guidance on designing flexible antennas that are both safe to wear and easily conformable.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c05071","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142309837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Study on the Cyclic Impact Mechanical Characteristics of Coal under Confining Pressure 煤在封闭压力下的循环冲击力学特性研究
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0608710.1021/acsomega.4c06087
He Yongliang*, Sun Liying and Xing Xuegang, 
{"title":"Study on the Cyclic Impact Mechanical Characteristics of Coal under Confining Pressure","authors":"He Yongliang*,&nbsp;Sun Liying and Xing Xuegang,&nbsp;","doi":"10.1021/acsomega.4c0608710.1021/acsomega.4c06087","DOIUrl":"https://doi.org/10.1021/acsomega.4c06087https://doi.org/10.1021/acsomega.4c06087","url":null,"abstract":"<p >Coal damage accumulation and strength deterioration caused by mining-induced disturbances in deep mines are among the factors influencing the occurrence of dynamic disasters such as rock bursts. To study the mechanical deformation and failure characteristics of coal masses under both cyclic impact and confining pressure, SHPB experiments were performed to systematically analyze the behavior of coal samples under 1, 2, and 3 cycles at impact pressures of 0.25, 0.30, 0.35, 0.40, and 0.45 MPa. To study the influence of pressure and impact frequency on the dynamic mechanical failure of coal samples, a weakening effect model of coal samples under confining pressure was established, revealing the dynamic mechanical characteristics and failure mechanism of coal samples under different impact pressures and impact frequencies. The confining pressure SHPB results reveal that the number of cycles and impact pressure are inversely proportional to the peak stress and are proportional to the degree of weakening. The peak stress weakening coefficient of the coal samples under the different impact pressures ranged from 28.5 to 73.2%, and a linear weakening relationship with the number of cycles was obtained. The coal exhibited an end effect-controlled Y-shaped failure mode under both confining pressure and dynamic loading. This study provides an experimental reference for preventing the energy absorption and erosion of weak structures around rock bursts and improving the stability of supporting structures.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c06087","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142309999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Optimization Analysis of In-Situ Conversion and Displacement in Continental Shale Reservoirs 大陆页岩储层原位转换和置换优化分析
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c05764
Zhaobin Zhang, Maryelin Josefina Briceño Montilla, Shouding Li, Xiao Li, Yanzhi Hu
{"title":"Optimization Analysis of In-Situ Conversion and Displacement in Continental Shale Reservoirs","authors":"Zhaobin Zhang, Maryelin Josefina Briceño Montilla, Shouding Li, Xiao Li, Yanzhi Hu","doi":"10.1021/acsomega.4c05764","DOIUrl":"https://doi.org/10.1021/acsomega.4c05764","url":null,"abstract":"In the context of growing global energy demands and the need for efficient extraction techniques, this research, based on numerical analysis, addresses the high-energy demands of in situ conversion by introducing a two-stage development strategy. The strategy begins with an initial continuous heating stage, followed by a thermal stabilization stage. It culminates in a hydrocarbon production stage, which is divided into primary recovery and water injection-enhanced recovery. The findings demonstrate that the reservoir temperature continues to increase even after the stop of heating. Consequently, the reactions within the reservoir persist, leading to increased hydrocarbon generation. The heating stage also helps restore reservoir pressure, enabling high production rates of hydrocarbons during the first year of primary recovery. However, natural depletion subsequently occurs, requiring an enhanced oil recovery (EOR) method. While water injection is a viable EOR method, it proves less effective due to high water breakthroughs in the producer well. Additionally, a comprehensive analysis reveals that hydrocarbon generation and production are closely related to the calibration of energy input and the duration of injection. These results underscore the critical importance of precise energy management and injection timing in optimizing hydrocarbon recovery. By enhancing our understanding of the thermal dynamics and reaction kinetics within the reservoir, this research contributes to the development of more efficient and sustainable extraction technologies, ultimately improving the feasibility of commercial shale oil production.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142203497","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}
引用次数: 0
Optimization Role of Potassium Carbonate in the Leaching of Guizhou’s Carlin-Type Gold Ore System with Potassium Chlorate 碳酸钾在氯酸钾浸出贵州卡林型金矿体系中的优化作用
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0391910.1021/acsomega.4c03919
Xin Yuan, Daowen Tang*, Tao Zou and Xiugao Yang, 
{"title":"Optimization Role of Potassium Carbonate in the Leaching of Guizhou’s Carlin-Type Gold Ore System with Potassium Chlorate","authors":"Xin Yuan,&nbsp;Daowen Tang*,&nbsp;Tao Zou and Xiugao Yang,&nbsp;","doi":"10.1021/acsomega.4c0391910.1021/acsomega.4c03919","DOIUrl":"https://doi.org/10.1021/acsomega.4c03919https://doi.org/10.1021/acsomega.4c03919","url":null,"abstract":"<p >This study addresses the environmental pollution and safety hazards associated with the cyanide leaching process in gold mining, proposing a more environmentally friendly and cost-effective potassium chlorate leaching method. The feasibility of this method was verified through thermodynamic analysis. Building upon single-factor experiments, the study utilized a response surface methodology to investigate the effects of potassium chlorate dosage, liquid-to-solid ratio, reaction temperature, and reaction pH on leaching efficiency. Results indicate that the order of influence on leaching efficiency is KClO<sub>3</sub> dosage &gt; liquid-to-solid ratio &gt; temperature &gt; pH, with significant interactions observed between KClO<sub>3</sub> dosage and temperature. Optimal process parameters were determined as follows: initial potassium chlorate dosage of 21 g, liquid-to-solid ratio of 8.2/1, reaction temperature of 34 °C, and initial reaction pH of 12, achieving a gold leaching rate of 86.37%. To further optimize leaching efficiency, potassium carbonate was introduced to maintain system pH stability, promoting the formation of soluble iron carbonate complexes to reduce the re-encapsulation of minerals by Fe(OH)<sub>3</sub> and prevent gold from existing as Au(OH)<sub>3</sub>, thus hindering gold leaching. Electrochemical studies revealed that increasing the potassium carbonate dosage enhances the dissolution of the passivation film. Under conditions of a potassium carbonate dosage of 0.75 mol/L and initial pH of 12, the gold leaching rate increased to 91.69%, with the system pH maintained above 11.68. Therefore, the addition of potassium carbonate effectively reduces the re-encapsulation of gold during leaching, further improving leaching efficiency.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c03919","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Discovery of a Microbial Carrier with High Adsorption Affinity for Syntrophic Long-Chain Fatty Acid-Degrading Microorganisms 发现一种对合成长链脂肪酸降解微生物具有高吸附亲和力的微生物载体
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0399810.1021/acsomega.4c03998
Riku Sakurai, Yoshimi Yokoyama, Yasuhiro Fukuda, Masaki Kawakami, Satoshi Hashimoto and Chika Tada*, 
{"title":"Discovery of a Microbial Carrier with High Adsorption Affinity for Syntrophic Long-Chain Fatty Acid-Degrading Microorganisms","authors":"Riku Sakurai,&nbsp;Yoshimi Yokoyama,&nbsp;Yasuhiro Fukuda,&nbsp;Masaki Kawakami,&nbsp;Satoshi Hashimoto and Chika Tada*,&nbsp;","doi":"10.1021/acsomega.4c0399810.1021/acsomega.4c03998","DOIUrl":"https://doi.org/10.1021/acsomega.4c03998https://doi.org/10.1021/acsomega.4c03998","url":null,"abstract":"<p >Long-chain fatty acid (LCFA) degradation primarily involves several species of <i>Syntrophomonas</i> and hydrogenotrophic methanogens, constituting the rate-limiting step in anaerobic digestion. It is crucial to augment their abundance to enhance LCFA degradation. Utilizing microbial carriers presents an effective strategy to maintain the microorganisms on the surface and prevent their washout from the digester. In this study, we aimed to identify a suitable microbial carrier with a superior adsorption capacity for LCFA-degrading microorganisms. We tested various polymers, poly(vinyl alcohol) (PVA), polypropylene (PP), polyethylene glycol (PEG), and polyvinylidene chloride (PVDC), adding them to the sludge at the concentration of 28.25 g L<sup>–1</sup> and incubating with olive oil. The amplicon sequencing analysis revealed that PVDC retained <i>Syntrophomonas</i> more abundantly than the other polymers. Remarkably, PVDC predominantly adsorbed LCFA-degrading <i>S. sapovorans</i> and <i>S. zehnderi</i>, whereas medium- to short-chain fatty acid-degrading <i>S. wolfei</i> was abundant in the sludge. Moreover, hydrogenotrophic <i>Methanospirillum hungatei</i> was detected at 2.3–9.5 times higher abundance on PVDC compared to the sludge. Further analysis indicated that not only these LCFA-degrading syntrophic microbial communities but also <i>Propionispira</i> and <i>Anaerosinus</i>, which are capable of lipid hydrolysis and glycerol degradation, became dominant on PVDC. Actually, chemical analysis confirmed that adding PVDC promoted the olive oil degradation. These results underscore the potential of PVDC in promoting anaerobic LCFA degradation.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c03998","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Stable Efficient Solid-State Supercapacitors and Dye-Sensitized Solar Cells Using Ionic Liquid-Doped Solid Biopolymer Electrolyte 使用离子液体掺杂固体生物聚合物电解质的稳定高效固态超级电容器和染料敏化太阳能电池
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c04815
Subhrajit Konwar, Sirin Siyahjani Gultekin, Burak Gultekin, Sushant Kumar, Vinay Deep Punetha, Muhd Zu Azhan Bin Yahya, Markus Diantoro, Famiza Abdul Latif, Ikhwan Syafiq Mohd Noor, Pramod K. Singh
{"title":"Stable Efficient Solid-State Supercapacitors and Dye-Sensitized Solar Cells Using Ionic Liquid-Doped Solid Biopolymer Electrolyte","authors":"Subhrajit Konwar, Sirin Siyahjani Gultekin, Burak Gultekin, Sushant Kumar, Vinay Deep Punetha, Muhd Zu Azhan Bin Yahya, Markus Diantoro, Famiza Abdul Latif, Ikhwan Syafiq Mohd Noor, Pramod K. Singh","doi":"10.1021/acsomega.4c04815","DOIUrl":"https://doi.org/10.1021/acsomega.4c04815","url":null,"abstract":"As synthetic and nonbiodegradable compounds are becoming a great challenge for the environment, developing polymer electrolytes using naturally occurring biodegradable polymers has drawn considerable research interest to replace traditional aqueous electrolytes and synthetic polymer-based polymer electrolytes. This study shows the development of a highly conducting ionic liquid (1-hexyl-3-methylimidazolium iodide)-doped corn starch-based polymer electrolyte. A simple solution cast method is used to prepare biopolymer-based polymer electrolytes and characterized using different electrical, structural, and photoelectrochemical studies. Prepared polymer electrolytes are optimized based on ionic conductivity, which shows an ionic conductivity as high as 1.90 × 10<sup>–3</sup> S/cm. Fourier transform infrared spectroscopy (FTIR) confirms the complexation and composite nature, while X-ray diffraction (XRD) and polarized optical microscopy (POM) affirm the reduction of crystallinity in biopolymer electrolytes after doping with ionic liquid (IL). Thermal and photoelectrochemical studies further affirm that synthesized material is well stable above 200 °C and shows a wide electrochemical window of 3.91 V. The ionic transference number measurement (<i>t</i><sub>ion</sub>) confirms the predominance of ionic charge carriers in the present system. An electric double-layer capacitor (EDLC) and a dye-sensitized solar cell (DSSC) were fabricated by using the highest conducting corn starch polymer electrolyte. The fabricated EDLC and DSSC delivered an average specific capacitance of 130 F/g and an efficiency of 1.73% in one sun condition, respectively.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142203494","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}
引用次数: 0
Isolation, Characterization, and Single-Crystal X-ray Analysis of Lantabetulic Acid from Rhus alata: Insights into HSA and BSA Binding Interactions, with In-Silico Study 从芦荟中分离、表征和单晶 X 射线分析扁桃酸:揭示 HSA 和 BSA 的结合相互作用,并进行室内研究
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0340610.1021/acsomega.4c03406
Mehtab Parveen*,  Uzma, Azmat Ali Khan, Shahab A. A. Nami, Ramesh Kataria, Abdul Malik, Nurul Afiqah Muhammad Amali, Nurul Huda Abd Kadir* and Mahboob Alam*, 
{"title":"Isolation, Characterization, and Single-Crystal X-ray Analysis of Lantabetulic Acid from Rhus alata: Insights into HSA and BSA Binding Interactions, with In-Silico Study","authors":"Mehtab Parveen*,&nbsp; Uzma,&nbsp;Azmat Ali Khan,&nbsp;Shahab A. A. Nami,&nbsp;Ramesh Kataria,&nbsp;Abdul Malik,&nbsp;Nurul Afiqah Muhammad Amali,&nbsp;Nurul Huda Abd Kadir* and Mahboob Alam*,&nbsp;","doi":"10.1021/acsomega.4c0340610.1021/acsomega.4c03406","DOIUrl":"https://doi.org/10.1021/acsomega.4c03406https://doi.org/10.1021/acsomega.4c03406","url":null,"abstract":"<p >This study investigated the bioactive potential of <i>Rhus alata</i>, a plant known for its rich phytochemicals. A previously unreported compound was isolated from <i>R. alata</i> and characterized using various spectroscopic techniques (IR, UV, NMR, MS) and confirmed for the first time by X-ray crystallography. In isolated compound 1, noncovalent interactions between H···H/H···H, C···C/C···C and O···H/H···O play a major role in its packing arrangement. This observation is consistent with the results of Hirshfeld surface analysis, which quantified these interactions as 14.2%, 84.6%, and 1.2%, respectively. The isolated compound was identified as lantabetulic acid (<b>1</b>) (3β,25-expoxy-3α-hydroxylup-20(29)-en-28-oic acid). To understand its potential biological interactions, the binding affinity of lantabetulic acid to biomolecules such as bovine serum albumin (BSA), and human serum albumin (HSA), was assessed. The results showed significant binding efficacy, indicating potential interactions with these molecules. Furthermore, the DPPH assay demonstrated the potent antioxidant activity of this compound. We used in silico molecular docking to clarify the binding affinity between lantabetulic acid and a particular receptor. Furthermore, molecular dynamic simulation studies also explored the binding interaction. As well, MM/GBSA calculations corroborate the simulation results and the stability of the complex. Docking and dynamics studies revealed promising binding scores, suggesting further investigation into their potential therapeutic applications. Geometric parameters and the absorption spectrum of compound 1 were also determined using the DFT approach and compared with experimental findings.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c03406","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Stable Efficient Solid-State Supercapacitors and Dye-Sensitized Solar Cells Using Ionic Liquid-Doped Solid Biopolymer Electrolyte 使用离子液体掺杂固体生物聚合物电解质的稳定高效固态超级电容器和染料敏化太阳能电池
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-09-12 DOI: 10.1021/acsomega.4c0481510.1021/acsomega.4c04815
Subhrajit Konwar*, Sirin Siyahjani Gultekin, Burak Gultekin*, Sushant Kumar, Vinay Deep Punetha, Muhd Zu Azhan Bin Yahya, Markus Diantoro, Famiza Abdul Latif, Ikhwan Syafiq Mohd Noor and Pramod K. Singh*, 
{"title":"Stable Efficient Solid-State Supercapacitors and Dye-Sensitized Solar Cells Using Ionic Liquid-Doped Solid Biopolymer Electrolyte","authors":"Subhrajit Konwar*,&nbsp;Sirin Siyahjani Gultekin,&nbsp;Burak Gultekin*,&nbsp;Sushant Kumar,&nbsp;Vinay Deep Punetha,&nbsp;Muhd Zu Azhan Bin Yahya,&nbsp;Markus Diantoro,&nbsp;Famiza Abdul Latif,&nbsp;Ikhwan Syafiq Mohd Noor and Pramod K. Singh*,&nbsp;","doi":"10.1021/acsomega.4c0481510.1021/acsomega.4c04815","DOIUrl":"https://doi.org/10.1021/acsomega.4c04815https://doi.org/10.1021/acsomega.4c04815","url":null,"abstract":"<p >As synthetic and nonbiodegradable compounds are becoming a great challenge for the environment, developing polymer electrolytes using naturally occurring biodegradable polymers has drawn considerable research interest to replace traditional aqueous electrolytes and synthetic polymer-based polymer electrolytes. This study shows the development of a highly conducting ionic liquid (1-hexyl-3-methylimidazolium iodide)-doped corn starch-based polymer electrolyte. A simple solution cast method is used to prepare biopolymer-based polymer electrolytes and characterized using different electrical, structural, and photoelectrochemical studies. Prepared polymer electrolytes are optimized based on ionic conductivity, which shows an ionic conductivity as high as 1.90 × 10<sup>–3</sup> S/cm. Fourier transform infrared spectroscopy (FTIR) confirms the complexation and composite nature, while X-ray diffraction (XRD) and polarized optical microscopy (POM) affirm the reduction of crystallinity in biopolymer electrolytes after doping with ionic liquid (IL). Thermal and photoelectrochemical studies further affirm that synthesized material is well stable above 200 °C and shows a wide electrochemical window of 3.91 V. The ionic transference number measurement (<i>t</i><sub>ion</sub>) confirms the predominance of ionic charge carriers in the present system. An electric double-layer capacitor (EDLC) and a dye-sensitized solar cell (DSSC) were fabricated by using the highest conducting corn starch polymer electrolyte. The fabricated EDLC and DSSC delivered an average specific capacitance of 130 F/g and an efficiency of 1.73% in one sun condition, respectively.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":3.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c04815","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信