{"title":"Effect Mechanism Analysis of Explosion Impact on Physical and Chemical Properties of Steel Pipeline","authors":"Hailiang Nie*, , , Peng Luo, , , Lijun Yin, , , Ke Wang, , , Junjie Ren, , , Wei Dang, , , Xiaobin Liang, , and , Weifeng Ma, ","doi":"10.1021/acsomega.5c05015","DOIUrl":"https://doi.org/10.1021/acsomega.5c05015","url":null,"abstract":"<p >Pipeline is the main way of oil and gas transportation; however, pipelines easily produce internal corrosion under the laying environment, transmission medium, and other factors and even lead to an explosion accident. The cause and process inversion of pipeline explosions is important in the failure analysis of oil and gas pipelines. This study examines the impact of explosions on the physicochemical properties of steel pipelines, focusing on the general mechanisms of pipeline failure in oil and gas transportation. Based on a case study of a pipeline burst caused by corrosion in a mountainous area, the influence of the law of shock load on the physical and chemical properties of pipelines is analyzed. The physicochemical properties of the residual samples are tested and analyzed to validate the failure analysis results. Finite element simulation is employed to reproduce the pipeline burst failure process, and the results are consistent with the field data. The findings provide insights into the failure mechanisms of oil and gas pipelines, offering guidance for the safe operation and maintenance of such pipelines in various environments.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48201–48211"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05015","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319370","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}
ACS OmegaPub Date : 2025-10-09DOI: 10.1021/acsomega.5c04282
Ketley Caroline Rocha Pereira, , , Elsa Maria Materón, , , Matheus Santos Dias, , , Tatiana Parra Vello, , , Deissy Feria Garnica, , , Gustavo Miguel Sousa, , , Camila Marchetti Maroneze, , and , Cecilia de Carvalho Castro Silva*,
{"title":"Cost-Effective Fabrication of Laser-Induced Graphene Electrochemical Cell for NADH Detection","authors":"Ketley Caroline Rocha Pereira, , , Elsa Maria Materón, , , Matheus Santos Dias, , , Tatiana Parra Vello, , , Deissy Feria Garnica, , , Gustavo Miguel Sousa, , , Camila Marchetti Maroneze, , and , Cecilia de Carvalho Castro Silva*, ","doi":"10.1021/acsomega.5c04282","DOIUrl":"https://doi.org/10.1021/acsomega.5c04282","url":null,"abstract":"<p >The unique properties and versatile applications of laser-induced graphene (LIG) have garnered significant interest for electrochemical sensing technologies. In this study, we report the fabrication and application of an in-house produced LIG/polyimide (PI) composite, generated via 450 nm laser irradiation, for the amperometric detection of Nicotinamide Adenine Dinucleotide (NADH), a critical biomarker associated with several neurodegenerative human diseases. The LIG structure was confirmed by Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and sheet resistance measurements, with an average sheet resistance (<i>R</i><sub>s</sub>) of 24.38 ± 2.19 Ω/□, indicating excellent electrical conductivity. XPS analysis revealed the presence of C═O bonds (288.9 eV), formed under oxidizing conditions during LIG fabrication, which may contribute to enhanced electrocatalytic activity by facilitating NADH oxidation through redox mediation. Using a printed Ag/AgCl pseudoreference electrode and an applied potential of only 50 mV vs Ag/AgCl, NADH was detected within a concentration range of 5 μmol L<sup>–1</sup> to 10 mmol L<sup>–1</sup>. The sensor exhibited a limit of detection (LOD) of 2.72 μmol L<sup>–1</sup> and a limit of quantification (LOQ) of 9.07 μmol L<sup>–1</sup>, with a linear response up to 1 mmol L<sup>–1</sup>. The repeatability of the electrochemical oxidation of NADH resulted in a relative standard deviation (RSD) of 2.76%, while the reproducibility, evaluated as intra- and interbatch variability, yielded RSD values of 5.78 and 8.22%, respectively. Furthermore, the total material cost for each electrochemical cell was estimated at only U$ 0.10, highlighting the method’s potential for low-cost and environmentally friendly biosensor development. The fabricated LIG platform offers a promising route for sensitive, scalable, and sustainable detection of NADH and potentially other clinically relevant analytes.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48100–48110"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c04282","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319403","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}
{"title":"Electrochemical Detection of Melatonin in the Presence of Dopamine on a Ce-Doped Poly(bromocresol purple)-Modified Electrode","authors":"Hülya ÖztürkDoğan*, , , Neslihan Çelebi*, , and , Arzu Kavaz Yüksel, ","doi":"10.1021/acsomega.5c04226","DOIUrl":"https://doi.org/10.1021/acsomega.5c04226","url":null,"abstract":"<p >In this study, bromocresol purple was electropolymerized on the surface of a pencil graphite electrode (PGE) and electrochemically doped with cerium (Ce) nanoparticles. The Ce-doped poly(bromocresol purple) (Ce/PBCP)-modified PGE was characterized using energy dispersive X-ray spectroscopy, scanning electron microscopy, and X-ray photoelectron spectroscopy. The prepared Ce/PBCP electrode was investigated for the electrochemical determination of melatonin in the presence of dopamine. The electrochemical activity of the Ce/PBCP electrode was compared with that of undoped PBCP, Ce/PGE, and bare PGE. The peak potential and peak current for melatonin oxidation were +800 mV and 820 μA cm<sup>–2</sup>, respectively. The detection limit of melatonin was 0.038 μM, and the Ce/PBCP electrode exhibited high activity in the presence of interfering species. In addition, the use of a Ce/PBCP electrode for detecting melatonin in a terebinth sample, a real food sample, was also investigated, and the produced electrode demonstrated high performance.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48091–48099"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c04226","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319404","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}
ACS OmegaPub Date : 2025-10-09DOI: 10.1021/acsomega.5c06731
Da Bean Han, , , Gyoung S. Na, , and , Hyun Woo Kim*,
{"title":"Learning Multidimensional Electronegativity of Selected Atom Types in Organic Molecules Using Graph Neural Networks","authors":"Da Bean Han, , , Gyoung S. Na, , and , Hyun Woo Kim*, ","doi":"10.1021/acsomega.5c06731","DOIUrl":"https://doi.org/10.1021/acsomega.5c06731","url":null,"abstract":"<p >Electronegativity can be considered a data-driven concept that has been widely used since Pauling proposed this property. However, updating the electronegativity based on the vast amount of high-quality experimental and computational data has been overlooked. Thus, advances in artificial intelligence (AI), with its ability to manage large data sets and identify underlying patterns, necessitate reconsidering data-driven concepts such as electronegativity. In this work, we present a data-driven method to generate more informative multidimensional electronegativity of atoms in organic molecules using graph neural networks. Although this electronegativity can be extended to any dimension, we focused on 2D electronegativity to do a more detailed classification of the atoms and their covalent bonds. By replacing the conventional electronegativity with the newly proposed one, we observed performance improvement in molecular machine learning tasks. We believe that our findings will be useful in understanding electronegativity and chemical bonds by applying AI-driven methods to chemical studies.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48740–48749"},"PeriodicalIF":4.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06731","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319399","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}
ACS OmegaPub Date : 2025-10-09DOI: 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, , , Mahdi Jamshidi, , and , Sadegh Khazalpour*, ","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}
ACS OmegaPub Date : 2025-10-09DOI: 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, , , 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*, ","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 >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}
ACS OmegaPub Date : 2025-10-09DOI: 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, and , Velmurugan Venugopal*, ","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}
ACS OmegaPub Date : 2025-10-09DOI: 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*, , , Zirui Li, , , Fei Li, , and , Wang Weiqiang*, ","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}
ACS OmegaPub Date : 2025-10-08DOI: 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, , , Khorshada Jahan, , , Frank Holger Foersterling, , and , M. Mahmun Hossain*, ","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}
ACS OmegaPub Date : 2025-10-08DOI: 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, , , Andrea Apaza-Chaña, , , Margot Paco-Chipana, , , Angela Emperatriz Centeno Lopez, , , Fabrizio Johnson-Corrales, , , Karel Mena-Ulecia, , , Miguel Chavez-Fumagalli, , and , Haruna Luz Barazorda-Ccahuana*, ","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}