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A Promising Anti-dengue Virus Carboxylated-Sesquiterpene Lactone from Stevia entreriensis (Asteraceae) 菊科甜菊羧化倍半萜内酯抗登革病毒研究进展
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c05127
Jimena Borgo, , , Alejandro Rodríguez-Martínez, , , Mariel S. Wagner, , , Augusto E. Bivona, , , Claudia S. Sepúlveda, , , César A. N. Catalán, , , Horacio Pérez-Sánchez*, , and , Valeria P. Sülsen*, 
{"title":"A Promising Anti-dengue Virus Carboxylated-Sesquiterpene Lactone from Stevia entreriensis (Asteraceae)","authors":"Jimena Borgo,&nbsp;, ,&nbsp;Alejandro Rodríguez-Martínez,&nbsp;, ,&nbsp;Mariel S. Wagner,&nbsp;, ,&nbsp;Augusto E. Bivona,&nbsp;, ,&nbsp;Claudia S. Sepúlveda,&nbsp;, ,&nbsp;César A. N. Catalán,&nbsp;, ,&nbsp;Horacio Pérez-Sánchez*,&nbsp;, and ,&nbsp;Valeria P. Sülsen*,&nbsp;","doi":"10.1021/acsomega.5c05127","DOIUrl":"https://doi.org/10.1021/acsomega.5c05127","url":null,"abstract":"<p >In the ongoing search for effective antiviral agents against dengue virus (DENV), we have isolated a promising compound from a relatively unexplored natural source. This study describes the isolation, structural elucidation, and biological evaluation of a carboxylated sesquiterpene lactone, desacyl grazielia acid tiglate, from <i>Stevia entreriensis</i> (Asteraceae). Using an integrated approach that combines phytochemical and virological techniques, we reveal the potent anti-DENV activity of this compound, characterized by low cytotoxicity and high selectivity against DENV serotype 2 (EC<sub>50</sub> = 2.36 μM, CC<sub>50</sub> = 2527.7 μM, and SI = 1070.6). Furthermore, molecular modeling studies suggest a specific interaction mechanism with the viral NS2B/NS3 protease and NS5 polymerase, highlighting potential targets for viral inhibition. Our findings emphasize the antiviral potential of <i>S. entreriensis</i> paving the way for the development of nature-inspired therapeutics against DENV. The interdisciplinary approach reinforces the role of natural products in discovering new antiviral drugs and provides a promising candidate for further medicinal chemistry optimization.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48228–48241"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05127","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319345","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
Retraction of “Regenerative Strategy of Gold Electrodes for Long-Term Reuse of Electrochemical Biosensors” “电化学生物传感器长期重复使用的金电极再生策略”的撤回
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c08383
JuKyung Lee*, , , Han Na Suh, , , Hye-bin Park, , , Yoo Min Park, , , Hyung Jin Kim, , and , SangHee Kim*, 
{"title":"Retraction of “Regenerative Strategy of Gold Electrodes for Long-Term Reuse of Electrochemical Biosensors”","authors":"JuKyung Lee*,&nbsp;, ,&nbsp;Han Na Suh,&nbsp;, ,&nbsp;Hye-bin Park,&nbsp;, ,&nbsp;Yoo Min Park,&nbsp;, ,&nbsp;Hyung Jin Kim,&nbsp;, and ,&nbsp;SangHee Kim*,&nbsp;","doi":"10.1021/acsomega.5c08383","DOIUrl":"https://doi.org/10.1021/acsomega.5c08383","url":null,"abstract":"","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49272"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c08383","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319380","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
Advanced Electrochemical C–C Bond Formation Using a Michael-Type Nozaki–Hiyama–Kishi (NHK) Reaction 利用michael型Nozaki-Hiyama-Kishi (NHK)反应的先进电化学C-C键形成
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c03231
Sara Torabi, , , Mahdi Jamshidi, , and , Sadegh Khazalpour*, 
{"title":"Advanced Electrochemical C–C Bond Formation Using a Michael-Type Nozaki–Hiyama–Kishi (NHK) Reaction","authors":"Sara Torabi,&nbsp;, ,&nbsp;Mahdi Jamshidi,&nbsp;, and ,&nbsp;Sadegh Khazalpour*,&nbsp;","doi":"10.1021/acsomega.5c03231","DOIUrl":"https://doi.org/10.1021/acsomega.5c03231","url":null,"abstract":"<p >Herein focuses on using organometallic electrochemistry for the electrochemical allylation of dihydroxybenzenes and 4,4′-biphenol, employing a mechanism based on the Nozaki–Hiyama–Kishi (NHK) reaction. The NHK reaction, known for its nickel/chromium cross-coupling process, is applied to synthesize allylic alcohol adducts. A convergent paired-electrochemical mechanism is used, catalyzed by NiCl<sub>2</sub> in Bu<sub>4</sub>NClO<sub>4</sub>/DMF media, and optimized through a multiparameter Design of Experiments (DoE) approach. The study systematically evaluates reaction conditions, considering parameters such as electrode material and current density in an undivided electrochemical cell. DoE allows efficient screening, reducing the number of experiments while optimizing key factors affecting reaction yield. Various electrochemical cells are tested to refine electrode materials and analyze cathodic reaction kinetics. The highest isolated yield (94.0%) is achieved using the NHK reaction with a graphite anode and nickel cathode, highlighting the critical role of electrode selection. Theoretical calculations at the BP86/6–311G level assess the charge influence on the Michael acceptor’s reaction site. This computational framework aids in understanding site-selectivity in Michael-type addition reactions, further refining the mechanistic insights of electrochemical allylation.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47967–47972"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c03231","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319342","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
Silodosin as a Novel Inhibitor of Acetylcholinesterase, Butyrylcholinesterase, and BETA-Secretase 1: In Vitro and In Silico Studies 西洛多辛作为乙酰胆碱酯酶、丁基胆碱酯酶和β -分泌酶1的新型抑制剂:体外和计算机研究
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c07084
Deyse B. Barbosa, , , Lucas Matheus G. de Oliveira, , , Géssica O. Mendes, , , David B. Costa Junior, , , Tiago A. de Oliveira, , , Michel P. da Silva, , , Laila Cristina M. Damázio, , , Eduardo H. B. Maia, , , Daniel Luciano Falkoski, , , Isabela F. de S. Marra, , , Marcelo S. Valle, , , Alisson M. da Silva, , , Alex G. Taranto, , , Victor D. A. da Silva, , , Paulo B. de Carvalho, , and , Franco Henrique A. Leite*, 
{"title":"Silodosin as a Novel Inhibitor of Acetylcholinesterase, Butyrylcholinesterase, and BETA-Secretase 1: In Vitro and In Silico Studies","authors":"Deyse B. Barbosa,&nbsp;, ,&nbsp;Lucas Matheus G. de Oliveira,&nbsp;, ,&nbsp;Géssica O. Mendes,&nbsp;, ,&nbsp;David B. Costa Junior,&nbsp;, ,&nbsp;Tiago A. de Oliveira,&nbsp;, ,&nbsp;Michel P. da Silva,&nbsp;, ,&nbsp;Laila Cristina M. Damázio,&nbsp;, ,&nbsp;Eduardo H. B. Maia,&nbsp;, ,&nbsp;Daniel Luciano Falkoski,&nbsp;, ,&nbsp;Isabela F. de S. Marra,&nbsp;, ,&nbsp;Marcelo S. Valle,&nbsp;, ,&nbsp;Alisson M. da Silva,&nbsp;, ,&nbsp;Alex G. Taranto,&nbsp;, ,&nbsp;Victor D. A. da Silva,&nbsp;, ,&nbsp;Paulo B. de Carvalho,&nbsp;, and ,&nbsp;Franco Henrique A. Leite*,&nbsp;","doi":"10.1021/acsomega.5c07084","DOIUrl":"https://doi.org/10.1021/acsomega.5c07084","url":null,"abstract":"<p >Alzheimer’s Disease (AD) is a progressive neurodegenerative disorder and the leading cause of cognitive decline in older adults. Several biomarkers of AD have been identified, but its pathogenesis has not yet been completely elucidated. One of the most relevant hypotheses proposed to explain the cognitive impairment caused by this disease is the cholinergic hypothesis, which postulates that loss of cholinergic neurons is one of its causes and that the subsequent reduction of acetylcholine levels in the synaptic cleft can be compensated through the inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). Another well-known hypothesis is the amyloid-beta hypothesis, which explains the disease as being caused by the formation and accumulation of amyloid plaques in a cascade of enzymatic events starting with the cleavage of an amyloid precursor protein (APP) by beta-secretase 1 (BACE-1). Previous studies have shown that silodosin has the structural requirements for the inhibition of those three enzymes (AChE, BuChE, and BACE-1), which suggests that it can be useful as a multitarget candidate to treat Alzheimer patients. This study aims to assess the effect of silodosin on cellular viability, measure the inhibitory activity against AChE, BuChE, and BACE-1, and evaluate the molecular behavior of all three inhibitor–enzyme systems by molecular dynamics (MD) simulations. Cell viability assays through the MTT method showed that silodosin concentrations of less than 10 μM are safe to be used. Enzymatic assays revealed AChE inhibitory activity at high micromolar levels (IC50 &gt;500.0 μM) but inhibited BuChE at low micromolar levels (IC50 = 3.02 ± 0.05 μM). BACE-1 inhibition assays have shown significant reduction at three micromolar. MD simulations demonstrated that silodosin promotes late stabilization of the AChE complex, but the simulations involving BuChE and BACE-1 revealed that the compound promotes system stabilization at early stages and has the structural requirements to inhibition.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48887–48899"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07084","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319371","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
Brief Review on Nanofiber-Based Triboelectric Material: A Promising Candidate for a Triboelectric Nanogenerator 纳米纤维基摩擦电材料:纳米摩擦电发电机的一种有前途的候选材料
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c06844
Subalakshmi Pragalathan,  and , Velmurugan Venugopal*, 
{"title":"Brief Review on Nanofiber-Based Triboelectric Material: A Promising Candidate for a Triboelectric Nanogenerator","authors":"Subalakshmi Pragalathan,&nbsp; and ,&nbsp;Velmurugan Venugopal*,&nbsp;","doi":"10.1021/acsomega.5c06844","DOIUrl":"https://doi.org/10.1021/acsomega.5c06844","url":null,"abstract":"<p >Advancements in battery-free electronics, Internet of Things integration, and sustainable technologies have driven the need for eco-friendly, self-powered systems. Triboelectric nanogenerators (TENG) have emerged as lightweight, low-cost, and flexible with simple structures and environmentally friendly characteristics. These flexible devices can harvest a wide range of mechanical energy from the environment into electrical energy, making them a promising solution for sustainable development. Electrospun nanofiber-based TENG offers significant advantages in self-powered, flexible, and wearable electronics due to its unique material properties. This review highlights the role of micro/nanostructured surface morphology in influencing the electrical characteristics of self-powered systems. It also presents a brief review of recent advancements in nanofiber-based self-powered wearables and other electronics. Furthermore, this review provides insights into strategies for enhancing the output performance of TENG, contributing to the future of battery-free self-powered electronics.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47732–47747"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06844","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319377","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
Application Study on the Preparation of Curcumin/PVP Coprecipitated Particles Using Coaxial Nozzle in Supercritical Antisolvent 同轴喷嘴在超临界抗溶剂中制备姜黄素/PVP共沉淀颗粒的应用研究
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-09 DOI: 10.1021/acsomega.5c06310
Yechen Wang*, , , Zirui Li, , , Fei Li, , and , Wang Weiqiang*, 
{"title":"Application Study on the Preparation of Curcumin/PVP Coprecipitated Particles Using Coaxial Nozzle in Supercritical Antisolvent","authors":"Yechen Wang*,&nbsp;, ,&nbsp;Zirui Li,&nbsp;, ,&nbsp;Fei Li,&nbsp;, and ,&nbsp;Wang Weiqiang*,&nbsp;","doi":"10.1021/acsomega.5c06310","DOIUrl":"https://doi.org/10.1021/acsomega.5c06310","url":null,"abstract":"<p >The supercritical antisolvent(SAS) technique serves as an environmentally benign processing method that effectively enhances the pharmacokinetic properties of poorly water-soluble drugs. Nevertheless, the existing supercritical fluid technology and processing methodologies remain underdeveloped, presenting significant barriers to large-scale industrial implementation. To overcome these limitations, a coaxial nozzle and its associated auxiliary apparatus were engineered. Taking curcumin as the research object, using polyvinylpyrrolidone(PVP) as the polymer carrier, and ethanol and acetone as the organic solvents, curcumin/PVP coprecipitated particles were synthesized via the SAS process. A detailed examination was conducted to evaluate the influence of key processing parameters─including acetone/ethanol(Ac/EtOH) volume ratio, curcumin/PVP mass ratio, temperature, pressure, and solution concentration─on the particle size and distribution of the resulting coprecipitates. The coprecipitate was characterized by various characterization methods. The findings reveal that the SAS process effectively generated amorphous curcumin/PVP coprecipitates with a submicron-scale particle diameter of 337 ± 47 nm. These findings confirm the great potential of the SAS method in the production of polymer-drug composite systems.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48573–48585"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06310","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319372","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
A Concise Total Synthesis of Tryprostatins A and B and Epimers Tryprostatins A、B及引物的简明全合成
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-08 DOI: 10.1021/acsomega.5c07992
Sophia Seideman, , , Khorshada Jahan, , , Frank Holger Foersterling, , and , M. Mahmun Hossain*, 
{"title":"A Concise Total Synthesis of Tryprostatins A and B and Epimers","authors":"Sophia Seideman,&nbsp;, ,&nbsp;Khorshada Jahan,&nbsp;, ,&nbsp;Frank Holger Foersterling,&nbsp;, and ,&nbsp;M. Mahmun Hossain*,&nbsp;","doi":"10.1021/acsomega.5c07992","DOIUrl":"https://doi.org/10.1021/acsomega.5c07992","url":null,"abstract":"<p >A concise four-step total synthesis of tryprostatins A and B has been developed, starting from commercially available gramine. The key step features a coupling between a <i>C</i>2<i>,N′</i>-diprenylated gramine salt and a diketopiperazine mediated by quinine as a bifunctional base. The synthesis afforded tryprostatins A and B along with their respective epimers in 1:1 ratios as determined by isolation and separation via column chromatography. The overall combined yields were 22% for tryprostatin A and its epimer and 44% for tryprostatin B and its epimer.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49109–49117"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07992","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319395","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
In Silico Exploration of the Endocrine-Disrupting Potential of Phthalate Esters through Structural Interaction with the Human Androgen Receptor 通过与人类雄激素受体的结构相互作用对邻苯二甲酸酯内分泌干扰潜力的硅探索
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-08 DOI: 10.1021/acsomega.5c07209
Ariana Alarco-Cusi, , , Andrea Apaza-Chaña, , , Margot Paco-Chipana, , , Angela Emperatriz Centeno Lopez, , , Fabrizio Johnson-Corrales, , , Karel Mena-Ulecia, , , Miguel Chavez-Fumagalli, , and , Haruna Luz Barazorda-Ccahuana*, 
{"title":"In Silico Exploration of the Endocrine-Disrupting Potential of Phthalate Esters through Structural Interaction with the Human Androgen Receptor","authors":"Ariana Alarco-Cusi,&nbsp;, ,&nbsp;Andrea Apaza-Chaña,&nbsp;, ,&nbsp;Margot Paco-Chipana,&nbsp;, ,&nbsp;Angela Emperatriz Centeno Lopez,&nbsp;, ,&nbsp;Fabrizio Johnson-Corrales,&nbsp;, ,&nbsp;Karel Mena-Ulecia,&nbsp;, ,&nbsp;Miguel Chavez-Fumagalli,&nbsp;, and ,&nbsp;Haruna Luz Barazorda-Ccahuana*,&nbsp;","doi":"10.1021/acsomega.5c07209","DOIUrl":"https://doi.org/10.1021/acsomega.5c07209","url":null,"abstract":"<p >Phthalate esters are ubiquitous environmental pollutants with a well-documented potential to disrupt steroid hormone signaling, particularly through interactions with the human androgen receptor (hAR). This study used a structure-based virtual screening approach to evaluate phthalates using testosterone as the reference ligand. Three independent molecular docking platforms were used to assess binding affinity and pose consistency. The top-ranked compound underwent further investigation, including the analysis of quantum chemical descriptors, molecular dynamics (MD) simulations, binding free energy estimation, <i>per-residue</i> energy decomposition, and noncovalent interaction profiling. Biphenyl phthalate emerged as the leading candidate, exhibiting electrophilicity and electron-accepting capacity greater than that of testosterone, suggesting an enhanced potential for receptor engagement. MD simulations demonstrated that the biphenyl phthalate–hAR complex maintained structural stability comparable to that of testosterone-bound complex. Although MM/PBSA analysis indicated a stronger binding affinity for testosterone, primarily due to electrostatic and hydrogen-bond interactions, biphenyl phthalate binding was predominantly stabilized by van der Waals forces. These contrasting interaction patterns were further supported by energy decomposition and noncovalent interaction analyses. In conclusion, biphenyl phthalate mimics key structural and electronic features of testosterone, supporting its ability to engage hAR and reinforcing its potential classification as an endocrine-disrupting compound.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48912–48926"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07209","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319453","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
Pore Structure Variation of the Coalbed Methane Reservoir caused by Igneous Intrusion in the Zijinshan Block of the Eastern Ordos Basin, North China 鄂尔多斯盆地东部紫金山区块火成岩侵入引起的煤层气储层孔隙结构变化
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-08 DOI: 10.1021/acsomega.5c06706
Mengyao Li, , , Yidong Cai*, , , Dameng Liu, , , Zihao Wang, , , Hui Wang, , , Jiang Ke, , , Xiaobin Zhang, , , Xiaolei Sun, , and , Haipeng Wei, 
{"title":"Pore Structure Variation of the Coalbed Methane Reservoir caused by Igneous Intrusion in the Zijinshan Block of the Eastern Ordos Basin, North China","authors":"Mengyao Li,&nbsp;, ,&nbsp;Yidong Cai*,&nbsp;, ,&nbsp;Dameng Liu,&nbsp;, ,&nbsp;Zihao Wang,&nbsp;, ,&nbsp;Hui Wang,&nbsp;, ,&nbsp;Jiang Ke,&nbsp;, ,&nbsp;Xiaobin Zhang,&nbsp;, ,&nbsp;Xiaolei Sun,&nbsp;, and ,&nbsp;Haipeng Wei,&nbsp;","doi":"10.1021/acsomega.5c06706","DOIUrl":"https://doi.org/10.1021/acsomega.5c06706","url":null,"abstract":"<p >The abnormal thermal effect caused by igneous intrusion has an important influence on the exploration and development of deep coalbed methane. Compared with coals with normal burial depth, coals affected by igneous intrusion or magmatic hydrothermal fluids have obvious changes in reservoir properties of coalbed methane (CBM). The differences between coal reservoirs affected by igneous intrusion thermal effects and undisturbed normal reservoirs need to be investigated. In this work, eight coals from four CBM exploration wells at different distances from igneous intrusion in the Benxi formation were selected from the Zijinshan block of the eastern Ordos Basin. Results indicate that igneous intrusion significantly elevated coal maturity while causing irregular increases in moisture and ash content alongside decreased volatile matter. It further promoted secondary hydrocarbon generation, reduced dolomite content, and enriched hydrothermal minerals/elements. Furthermore, the relationship between the igneous intrusion and the pores in the coals was revealed: &lt;2 nm super micropores contribute the most to the pore volume (PV) and specific surface area (SSA) of the total pore space, and igneous intrusion makes the pore size distribution of the super micropores more complex, which mainly leads to the development of micropores and small pores. Finally, the influence of igneous intrusion on the pore complexity of the coal was analyzed, and it was found that the influence of magmatic heat makes the fractal dimension of medium and large pores decreases with the closer distance to the igneous intrusion, but the fractal dimension of micropores and small pores increases significantly, which increases the surface area of the pores in the coal and leads to the pore surface to be rougher. This study may help understand the multiscale pore structure of deep coalbed methane reservoirs influenced by magmatic thermal effects, providing critical theoretical and technical guidance for optimizing natural gas production in high metamorphic coal regions.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48723–48739"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06706","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319396","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
Molecular Covalent Functionalization of Graphene and Its Derivatives: An Effective Strategy to Boost Electrocatalytic HER 石墨烯及其衍生物的分子共价功能化:促进电催化HER的有效策略
IF 4.3 3区 化学
ACS Omega Pub Date : 2025-10-08 DOI: 10.1021/acsomega.5c06793
Shivani, , , Xuan Thang Cao, , , Pavel Kopel*, , and , Subodh Kumar*, 
{"title":"Molecular Covalent Functionalization of Graphene and Its Derivatives: An Effective Strategy to Boost Electrocatalytic HER","authors":"Shivani,&nbsp;, ,&nbsp;Xuan Thang Cao,&nbsp;, ,&nbsp;Pavel Kopel*,&nbsp;, and ,&nbsp;Subodh Kumar*,&nbsp;","doi":"10.1021/acsomega.5c06793","DOIUrl":"https://doi.org/10.1021/acsomega.5c06793","url":null,"abstract":"<p >Graphene-based electrocatalysts have been developed, and they exhibited enhanced activity due to their superior electronic conductivity. The robustness of such graphene materials can be further enhanced by altering their chemical and physical properties using different techniques. Molecular covalent functionalization is one of the effective strategies to alter the chemical composition, electronic structure, surface area, as well as dispersibility of graphene materials. Despite the significant literature on its contribution to improving the electrocatalytic activity for the hydrogen evolution reaction (HER), there is no review article available. Therefore, we have tried to fill this void by examining recent developments in the field of molecular covalent functionalized graphene and its derivatives for water electrolysis. We have also thoroughly discussed the role of individual components (graphene support, linker, and functional molecules bearing the main active sites) to improve the performance of the electrocatalyst by inducing synergistic effects and enriching surface properties. Moreover, the main characteristics of effective electrocatalysts, such as the surface area, functionality, dispersibility, conductivity, stability, and electronic structure, have also been reviewed. Finally, challenges and future perspectives are outlined to assist researchers in designing more effective electrocatalysts for the HER.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47802–47830"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06793","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319392","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
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