化学•材料最新文献

{"title":"Synthesis of Polyacrylamide-Conjugated Boronic Acid Probes for Glycocalyx Labeling","authors":"Alexander B. Tuzikov,&nbsp;Eugenia M. Rapoport,&nbsp;Anna I. Astakhova,&nbsp;Ivan M. Ryzhov,&nbsp;Aleksey A. Moskovtsev,&nbsp;Nicolai V. Bovin","doi":"10.1021/acs.bioconjchem.6c00395","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.6c00395","url":null,"abstract":"<p>A polyacrylamide derivative of boric acid has been proposed for staining the cellular glycocalyx. Probes differing in their boric acid residue content and type of fluorescent label were obtained by conjugating fully activated polyacrylic acid with aminophenylboronic acid and amino derivatives of dyes. Maximal glycocalyx staining and, at the same time, minimal penetration inside the living cell were observed with a ∼20 kDa probe containing fluorescein and phenylboronic acid residues at a loading of 30 mol %. The patch-like staining reaches its maximum within a few minutes, is irreversible (the probe does not wash out of the glycocalyx), and partly differs from lectin staining.</p>","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":"37 10","pages":"2054–2061"},"PeriodicalIF":4.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Artificial Intelligence-Driven Multiscale Design of Protein-Based Materials","authors":"Xinzhi Zhou,&nbsp;Chen Zhao,&nbsp;Qiang Zhang,&nbsp;Yuan Yao","doi":"10.1021/acs.bioconjchem.6c00309","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.6c00309","url":null,"abstract":"<p>Protein filaments, including silk, collagen, and amyloids, are natural building blocks whose hierarchical self-assembly produces adaptive mechanics and diverse functions. Conventional protein engineering has had limited success in resolving sequence-structure-function relationships across length scales. Recent advances in artificial intelligence (AI) now provide a framework for physics-informed multiscale design, from molecular motifs to functional macroscopic architectures. Machine-learning models can encode biophysical principles and guide the generation of protein-based materials. When combined with high-throughput experimentation, generative AI can integrate sequence design, structure prediction, and functional validation into closed-loop workflows. These workflows can accelerate the development of programmable biomaterials. This review summarizes AI-driven advances in protein-based materials and emerging links with autonomous robotics.</p>","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":"37 10","pages":"1917–1929"},"PeriodicalIF":4.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Synergistic Approach Using a ROS-Responsive Lipid-Based Prodrug for Liposomal Delivery of Doxorubicin","authors":"Brooke E. Smith,&nbsp;Jinchao Lou,&nbsp;Miranda A. Phillips,&nbsp;Ruhani Sagar,&nbsp;Megan Qualls,&nbsp;Dillon P. McBee,&nbsp;Robert F. Turner,&nbsp;Mahbub Ullah,&nbsp;Joshua A. Baccile,&nbsp;Michael D. Best","doi":"10.1021/acs.bioconjchem.6c00165","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.6c00165","url":null,"abstract":"<p>Many clinically used chemotherapeutics, including doxorubicin, suffer from dose-limiting toxicities, poor biodistribution, and limited control over intracellular activation. To mitigate these challenges, two primary delivery strategies have been widely explored: prodrug design and liposomal encapsulation. Prodrugs can improve solubility, pharmacokinetics, and site-selective activation, while liposomes enhance circulation time and reduce off-target exposure. However, each approach presents limitations when employed independently. Prodrugs may introduce stability or solubility concerns and can undergo premature activation, whereas liposomal formulations often rely on passive release mechanisms and may exhibit incomplete or non-specific cargo leakage. In the current work, we sought to develop a synergistic delivery approach that integrates a chemically responsive prodrug directly within the liposomal membrane that responds to reactive oxygen species (ROS) highly upregulated within diseased cells. We report a ROS-responsive doxorubicin lipid prodrug conjugate, <strong>ROSDoxL</strong>, which is incorporated within the liposomal bilayer, enabling membrane-embedded therapeutic loading rather than aqueous core encapsulation. The prodrug design features a boronate caging group that undergoes oxidation in the presence of elevated reactive oxygen species, triggering a self-immolative release of doxorubicin. A non-responsive control doxorubicin lipid, <strong>DoxL</strong>, lacking the boronate moiety, was used to evaluate the specific ROS-mediated uncaging mechanism. ESI-HRMS studies confirmed ROS-dependent cleavage of <strong>ROSDoxL</strong>, while liposomal characterization and cellular studies demonstrated functional delivery and concentration-dependent cytotoxicity in A375 melanoma cells comparable to free doxorubicin. Our membrane-integrated liposomal prodrug approach provides a modular strategy for coupling disease-associated biochemical signals to controlled drug activation, advancing liposomal systems beyond passive carriers towards stimulus-responsive therapeutic delivery.</p>","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":"37 10","pages":"1975–1986"},"PeriodicalIF":4.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222046","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"De Novo Design of a TROP-2-Targeting Peptide PET Tracer via AI-Guided Binding Interface Mimicry","authors":"Zefang Lin,&nbsp;Zhimin Yang,&nbsp;Sen Ma,&nbsp;Xiuting Lin,&nbsp;Qiang Zhang,&nbsp;Weibing Miao,&nbsp;Zihua Wang","doi":"10.1021/acs.bioconjchem.6c00394","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.6c00394","url":null,"abstract":"<p>Trophoblast cell surface antigen 2 (TROP-2) is a transmembrane glycoprotein overexpressed across a range of epithelial malignancies, yet its clinical assessment still relies largely on invasive immunohistochemical analysis of biopsied tissues. In this study, we employed the PepMimic artificial intelligence platform to de novo design a TROP-2-targeting peptide, TR23, via binding interface mimicry, which was subsequently conjugated with DOTA and radiolabeled with ⁶⁸Ga to yield the peptide-based PET probe [⁶⁸Ga]Ga-DOTA-TR23. The tracer bound TROP-2 with nanomolar affinity (KD = 26.8 nM), showed selective cellular uptake in TROP-2-positive cells, and exhibited high radiochemical purity (&gt;95%) with excellent stability in saline and serum. Micro-PET/CT imaging in pancreatic (BxPC-3), prostate (PC3), and thyroid (BCPAP) xenograft models revealed rapid, specific tumor accumulation with high contrast and low background uptake, while competitive blocking studies with excess unlabeled TR23 substantially suppressed tumor uptake, confirming receptor-mediated specificity. Quantitative analysis further demonstrated strong positive correlations between SUVmax and TROP-2 expression levels verified by immunohistochemistry across all three tumor types. Collectively, these findings establish [⁶⁸Ga]Ga-DOTA-TR23 as a promising peptide-based PET tracer for rapid, specific, and quantitative imaging of TROP-2-positive tumors, and highlight the PepMimic-enabled strategy as a versatile platform for peptide-based probe discovery, supporting the translational potential of this tracer as a pan-cancer diagnostic agent for precision molecular imaging.</p>","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":"37 10","pages":"2043–2053"},"PeriodicalIF":4.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational Design of Stable, Dual-Functionalized Ferritin Nanocages via Molecular Dynamics-Guided In Vitro Heteromeric Assembly","authors":"Yang Shen,&nbsp;Kang Li,&nbsp;Xuni Cao","doi":"10.1021/acs.bioconjchem.6c00378","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.6c00378","url":null,"abstract":"<p>This study presents a rational, simulation-guided strategy to overcome the structural instability of ferritin nanocages upon conjugation with large biomolecules<span></span>a common challenge in protein-based bioconjugates. Molecular dynamics (MD) simulations were performed using epidermal growth factor (EGF) and enhanced green fluorescent protein (eGFP) as models, which predicted that excessive eGFP fusion induces steric hindrance, disrupts hydrogen bonding, and weakens binding free energy at critical C3 interfaces, thereby destabilizing the cage. Based on these insights, an in vitro heteromeric assembly strategy was designed, employing EGF- and eGFP-(G₄S)₃-FTH1 subunits to generate pure, dual-functional nanostructures as a genetically programmable alternative to chemical bioconjugation. Successful assembly and functionality were confirmed by electron microscopy, fluorescence, and cell binding assays. To quantitatively assess stability, comprehensive biophysical profiling was performed under thermal, pH, and salt stress. Thermal denaturation, as monitored by nanoDSF, native PAGE, and qPCR-DSF, revealed a stepwise disassembly pathway: early local rearrangements at C3 interfaces precede global cage dissociation, and the disassembly midpoint temperature (<em>T</em>_diss) of the intact 24-mer increased from 62.9 °C to 79.2 °C as the EGF-FTH1 proportion increased, consistent with MD-predicted weakening of C3-interface hydrogen bonds and binding energy. Although a proportion of 40% EGF-FTH1 subunits (with 60% eGFP-(G₄S)₃-FTH1) represented the minimal threshold for forming intact heteromeric cages, 60% EGF-FTH1 (with 40% eGFP-(G₄S)₃-FTH1) provided the optimal balance between functional display and stability, retaining &gt;80% cage integrity at pH 7, exhibiting superior salt tolerance, and maintaining one-month storage stability at 4 °C; increasing the eGFP-(G₄S)₃-FTH1 ratio beyond 40% led to markedly reduced stability. The co-assembly approach was validated with TAT/EGF-functionalized cages, which maintained stability and enhanced cellular uptake. MD-predicted subunit interfaces were thus used to guide the combination of stable and unstable subunit pairs, yielding protein nanocages with balanced functionality and stability, and establishing this strategy as a versatile approach for expanding the utility of multifunctional protein nanocages in biomedicine and industrial biocatalysis.</p>","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":"37 10","pages":"2020–2034"},"PeriodicalIF":4.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Emissions of Respirable Magnetite from the Coal-Fired Power Sector in China: Spatial Inequalities and Mitigation Pathways","authors":"Qinghua Zhang,Huanhuan Zhao,Zhiqiang Shi,Meng Hu,Lin Liu,Barbara A. Maher,Shenglei Fu,Guorui Liu,Shuxiao Wang,Yi Yang,Qian Liu,Hong He,Guibin Jiang","doi":"10.1021/acs.est.6c08602","DOIUrl":"https://doi.org/10.1021/acs.est.6c08602","url":null,"abstract":"Magnetite particles, being ubiquitous and highly abundant in the atmosphere, have raised notable cardiovascular and neurodegenerative health risks globally. However, the limited understanding of their emissions hinders the targeted mitigation. Here, we developed a multifactor emission modeling framework to evaluate magnetite emission from the coal-fired power sector in China, one of the most sizable contributors to airborne magnetite, and identify policy-effective mitigation pathways. Total atmospheric emissions of respirable magnetite are 2,828.7 (2,307.1–3,371.4) t per year, exhibiting distinct spatial inequalities driven by tiered emission standards. Despite contributing only 4% of national coal-fired power, two superemitting provinces, Guizhou and Sichuan, could reduce over 31% of the national magnetite emission by tightening their emission standards, highlighting that targeting hotspots regions represents a highly efficient pathway to substantial mitigation benefits. These findings can facilitate policy-making for achieving targeted magnetite mitigation and provide transferable insight for air pollution control in other countries globally.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"19 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Establishing an Air Health Index for Predicting the Risk of Acute Myocardial Infarction Onset Associated with Air Pollution and Ambient Temperature","authors":"Chuyuan Du,Dongyang Han,Jun Jiang,Yixuan Jiang,Su Shi,Xia Meng,Junbo Ge,Haidong Kan,Renjie Chen","doi":"10.1021/acs.est.6c07635","DOIUrl":"https://doi.org/10.1021/acs.est.6c07635","url":null,"abstract":"Air pollutants and ambient temperature are important cardiovascular disease determinants, and communicating their overall risk is important for cardiovascular patient management. We developed a composite Air Health Index (AHI) by linking high-resolution exposure data with 1,207,625 acute myocardial infarction (AMI) cases across 325 Chinese cities. The AHI for AMI aggregates excess morbidity risks from fine particulate matter, nitrogen dioxide, ozone, and ambient temperature into a normalized scale (0–10+). Compared with existing metrics, the AHI for AMI showed better predictive performance for AMI onset than the Air Quality Index (AQI) and Air Quality Health Index (AQHI). Each interquartile range increase in the AHI for AMI was associated with a 5.97% (95% confidence interval [CI]: 5.32%–6.63%) increase in AMI incidence, surpassing the AQHI (3.33%, 95% CI: 2.93%–3.72%) and AQI (2.04%, 95% CI: 1.73%–2.35%). The AHI for AMI showed a nearly linear exposure–response relationship with no evident threshold and accounted for 8,534 per 100,000 AMI cases nationally. These associations were consistently validated in an independent external data set, supporting the robustness and generalizability of the index. In conclusion, the AHI for AMI provides an integrative and practical framework for assessing environmental health risks, offering actionable guidance for cardiovascular patient management.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"13 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correspondence on “Kidney Urate Underexcretion Mediates the Relationship between Per- and Polyfluoroalkyl Substances and their Alternatives and Uric Acid Levels: Evidence from a Case–Control Study and an Animal Study”","authors":"Yoko Iemura,Yuko Kawano,Kouji H. Harada","doi":"10.1021/acs.est.6c08874","DOIUrl":"https://doi.org/10.1021/acs.est.6c08874","url":null,"abstract":"","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"1 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent Progress on the Theoretical Treatment of Collisional Energy Transfer between Two Asymmetric Top Rotor Molecules","authors":"Dulat Bostan,Paul J. Dagdigian,Dmitri Babikov","doi":"10.1021/acs.jpclett.6c03203","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c03203","url":null,"abstract":"Quantum-mechanical description of molecule–molecule inelastic scattering, in which two collision partners exchange translational, rotational, and vibrational energy, remains a challenge. Here the full-quantum coupled states (CS) method is extended onto the most general case of collision between two asymmetric top rotors, and the first-ever CS calculations are carried out for the rotationally inelastic scattering of para-H2O + ortho-H2O. It is shown that CS calculations are numerically affordable for reasonably large rotational basis sets and collision energies. Total and partial cross sections are computed and compared to those predicted by mixed quantum/classical theory. Excellent agreement is found, especially for the most intense transitions with large cross sections. It is shown that these processes are driven by long-range dipole–dipole interaction and are dominated by collisions with very large values of total angular momentum, which classically correspond to trajectories with collision impact parameter on the order of 30a0 and even higher.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"64 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling Strong Electron Correlations and Charge Density Wave Instability in NbTe2 Induced by Sn Incorporation","authors":"I. S. Eid,Zia Ur Rehman,Zongyi Wang,Muhammad Waqas,Zhanfeng Liu,Tongrui Li,Zhe Sun,Li Song","doi":"10.1021/acs.jpcc.6c04580","DOIUrl":"https://doi.org/10.1021/acs.jpcc.6c04580","url":null,"abstract":"The interplay between charge density waves (CDWs) and electron correlations in transition metal dichalcogenides (TMDs) remains a subject of intense debate. NbTe2 is a unique member of this family, exhibiting a significant structural distortion and a high-temperature CDW transition (∼550 K). However, this comparably high transition temperature has obscured the direct spectroscopic observation of the electronic structure evolution across the phase boundary since long, hindering a microscopic understanding on the CDW mechanism. Here, we have successfully overcome this limitation by synthesizing Sn0.01NbTe2 single crystals, which effectively suppress the CDW transition temperature to 254 K. This suppression allows us to utilize angle-resolved photoemission spectroscopy (ARPES) to directly visualize the momentum-space band structure reconstruction accompanying the suppressed phase transition, which is identified by transport measurements and is consistent with the known 3 × 1 structural distortion of the NbTe2 system. Crucially, by comparing our ARPES data with first-principles calculations that account for effects of Sn incorporation, we identify a chemical potential shift induced by the incorporation. This subtle electronic tuning, accompanied by incorporation, effectively modifies the Fermi surface topology and suppresses the CDW transition temperature from ∼550 to 254 K. This shift moves the Fermi level into the high density of states (DOS) region of the monoclinic phase, thereby disrupting the energy-saving conditions of the distorted lattice and explaining the suppression of the transition temperature. Our findings provide evidence for substantial deviations from the DFT description of the electronic structure, while the microscopic origin of these deviations remains to be determined.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"32 1","pages":""},"PeriodicalIF":4.126,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149226510","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}