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SSRN 2025年

作者： Liu, Ziyi Cao, Yun Li, Muyang Liu, Jian Hu, Jiaxing Gao, Zhenguo Gong, Junbo School of Chemical Engineering and Technology State Key Laboratory of Chemical Engineering Tianjin University Tianjin300072 China The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin Tianjin300072 China PharmaBlock Science Inc. Crystal Engineering Department 81 Huasheng Road Jiangsu Nanjing210032 China Product Technology Center of Xunqiao Site Zhejiang Huahai Pharmaceutical Co. Ltd. Xunqiao Zhejiang Linhai317204 China

Complexes of vortioxetine (VXT) and mesoporous silica materials (MSP) modified with different functional groups are prepared to investigate the effects of surface chemistry on amorphous VXT stability and release behavior. VXT confined in chemically modified MSP pores exhibits varying solid-state stability at 303.15 K and 75% RH, with stronger interactions between VXT and the pore surface providing superior stability for over three months, while weaker interactions lead to stabilization for only 1–7 days. Nitrogen physisorption reveals that VXT adsorption behavior varies with increasing drug loading, where interactions between VXT and modified functional groups govern whether adsorption follows an aggregated or monolayer model, continuing to influence the subsequent adsorption as molecular clusters or uniform layers on the monolayer surface. Comparative dissolution profiles of confined VXT-MSP and bulk crystalline VXT demonstrate that favorable VXT-MSP interactions enhance both amorphous stability and release efficiency. A hybrid dissolution mechanism involving chemical interaction and nano-confinement is proposed. Molecular simulation highlights the role of non-covalent interactions and steric hindrance in controlling crystallization within MSP pores. This work offers new insights into how surface chemistry governs the solid-state stability and release properties of drugs in nano-confinement. © 2025, The Authors. All rights reserved.

关键词： Monolayers

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Development of cyclopeptide inhibitors specifically disrupting FXR-coactivator interaction in the intestine as a novel therapeutic strategy for MASH

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Life Metabolism 2025年第2期4卷 56-70页

作者： Yazhou Li Tingying Jiao Xi Cheng Lu Liu Mengjiao Zhang Jian Li Jue Wang Shulei Hu Cuina Li Tao Yu Yameng Liu Yangtai Li Yu Zhang Chuying Sun Jina Sun Jiang Wang Cen Xie Hong Liu School of Pharmaceutical Science and Technology Hangzhou Institute for Advanced Study University of Chinese Academy of Sciences State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences State Key Laboratory of Genetic Engineering School of Life Sciences Human Phenome Institute Zhangjiang Fudan International Innovation Center Metabonomics and Systems Biology Laboratory at Shanghai International Centre for Molecular Phenomics Zhongshan Hospital Fudan University School of Chinese Materia Medica Nanjing University of Chinese Medicine Department of Nephrology Longhua Hospital Shanghai University of Traditional Chinese Medicine School of Pharmaceutical Sciences Sun Yat-Sen University Lingang Laboratory

Intestinal farnesoid X receptor(FXR) antagonists have been proven to be efficacious in ameliorating metabolic diseases, particularly for the treatment of metabolic dysfunction-associated steatohepatitis(MASH). All the reported FXR antagonists target to the ligand-binding pocket(LBP) of the receptor, whereas antagonist acting on the non-LBP site of nuclear receptor(NR) is conceived as a promising strategy to discover novel FXR antagonist. Here, we have postulated the hypothesis of antagonizing FXR by disrupting the interaction between FXR and coactivators, and have successfully developed a series of macrocyclic peptides as FXR antagonists based on this premise. The cyclopeptide DC646 not only exhibits potent inhibitory activity of FXR, but also demonstrates a high degree of selectivity towards other NRs. Moreover, cyclopeptide DC646 has high potential therapeutic benefit for the treatment of MASH in an intestinal FXR-dependent manner, along with a commendable safety profile. Mechanistically, distinct from other known FXR antagonists, cyclopeptide DC646 specifically binds to the coactivator binding site of FXR, which can block the coactivator recruitment, reducing the circulation of intestine-derived ceramides to the liver, and promoting the release of glucagon-like peptide-1(GLP-1). Overall, we identify a novel cyclopeptide that targets FXR-coactivator interaction, paving the way for a new approach to treating MASH with FXR antagonists.

关键词： intestine-targeted drugs FXR antagonists cyclopeptide metabolic dysfunction-associated steatohepatitis protein–protein interactions

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Osteoclast-derived exosomal miR-30a-3p promotes lead exposure-induced osteoporosis by triggering osteoblastic pyroptosis

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Clinical Science 2025年第7期139卷 389-410页

作者： Gao, Yue Zhang, Hang Jia, Yinnong Chen, Yuanfang Wang, Luna Ding, Jie Wang, Wen Zhu, Baoli Ouyang, Liu He, Xu An, Yan Yu, Tingting Zhang, Hengdong Xu, Ming Department of Occupational Disease Prevention Jiangsu Provincial Center for Disease Control and Prevention Nanjing 210009 China Jiangsu Province Engineering Research Center of Health Emergency Nanjing 210009 China Gulou District Center for Disease Control and Prevention Nanjing 210003 China Department of Pharmaceutical Sciences School of Pharmaceutical Sciences Kunming Medical University Kunming 650500 China College of Modern biomedical industry Kunming Medical University Kunming 650500 China Yunnan Key Laboratory of Pharmacology for Natural Products Kunming Medical University Kunming 650500 China Engineering Research Center of Health Emergency Jiangsu Provincial Center for Disease Control and Prevention Nanjing 210009 China Taicang Center for Disease Control and Prevention Suzhou 215400 China Department of Toxicology School of Public Health Suzhou Medical College Soochow University Key Laboratory of Geriatric Disease Prevention and Translational Medicine Jiangsu Suzhou 215123 China School of Public Health Nanjing Medical University Nanjing 211166 China Center for Global Health School of Public Health Nanjing Medical University Nanjing 211166 China Department of Orthopaedics Union Hospital Huazhong University of Science and Technology Wuhan 430022 China Department of Orthopaedics Jilin City People’s Hospital Jilin 132001 China Department of Medical Genetics School of Basic Medical Sciences Nanjing Medical University Nanjing 211166 China

High lead (Pb) burden in humans disrupts bone homeostasis and can induce osteoporosis. Here, we report that osteoclast-derived exosomes (OC-Exos) were enriched in the plasma of patients with low bone mineral density and Pb exposure. Osteoclasts (OCs) secrete microRNA-enriched exosomes, through which miR-30a-3p is transferred to osteoblasts (OBs) to induce pyroptosis, leading to the aggravation of bone loss. Mechanistically, OC-Exo-packaged miR-30a-3p triggered pyroptosis in OBs by stimulating the NLRP3 inflammasome, activating the caspase-1 pathway, and up-regulating the expression of IL-1 and IL-18. Depletion of miR-30a-3p abolished the effects of OC-Exo and alleviated the symptoms of Pb-induced osteoporosis. Collectively, our results suggest that miR-30a-3p is highly expressed in exosomes derived from OCs and mediates OB pyroptosis, inhibiting bone formation through cellular communication in Pb-induced osteoporosis. Therefore, OC-Exo-packaged miR-30a-3p may be a novel risk factor for Pb-induced osteoporosis and holds prognostic value in evaluating bone formation. © 2025 The Author(s).

关键词： exosomes miR-30a-3p osteoblasts osteoclasts Pb pyroptosis

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Emerging flexible photovoltaic technology: From materials to devices

Information & Functional Materials

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Information & Functional Materials 2025年第1期2卷 1-39页

作者： Zhiyang Xu Tangyue Xue Qiang Guo Jia Yao Gongqiang Li Jimin Du Erjun Zhou Zhan'ao Tan Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical Technology Beijing China College of Biological Chemical Sciences and Engineering Jiaxing University Jiaxing Zhejiang China Henan Institutes of Advanced Technology Zhengzhou University Zhengzhou Henan China School of Pharmaceutical and Chemical Engineering Zhejiang Key Laboratory for Island Green Energy and New Materials Taizhou University Taizhou Zhejiang China School of Chemistry and Chemical Engineering Anyang Normal University Anyang Henan China

The third-generation photovoltaic technologies such as perovskite solar cells and organic solar cells, have low-temperature and solution-processing ability, flexibility and lightweight, which is expected to be developed into a wearable device that fits the human body. Here, the flexible substrates, transparent electrode materials, photovoltaic materials and devices for flexible solar cells are systematically introduced. First, the flexible substrates regarding their suitability are provided. Then, the research progress of commonly used transparent electrodes is reviewed, including poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), metal nanowires, carbon-based materials, and composite electrode materials. Next, we summarize how to realize and optimize flexible devices, and how to balance the power conversion efficiency and mechanical stability of the device. Finally, we propose several promising research directions for intrinsically flexible solar cells.

关键词： flexible solar cell organic photovoltaic PEDOT:PSS perovskite silver nanowire

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hERGBoost: A gradient boosting model for quantitative IC50 prediction of hERG channel blockers

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Computers in Biology and Medicine 2025年 184卷 109416-109416页

作者： Yu, Myeong-Sang Lee, Jingyu Lee, Yunhyeok Cho, Daeahn Oh, Kwang-Seok Jang, Jidon Nong, Nuong Thi Lee, Hyang-Mi Na, Dokyun Department of Biomedical Engineering Chung-Ang University Seoul Korea Republic of Data Convergence Drug Research Center Korea Research Institute of Chemical Technology 141 Gajeong-ro Yuseong-gu Daejeon34114 Korea Republic of Department of Medicinal and Pharmaceutical Chemistry University of Science and Technology Daejeon34129 Korea Republic of

The human ether-a-go-go-related gene (hERG) potassium channel is pivotal in drug discovery due to its susceptibility to blockage by drug candidate molecules, which can cause severe cardiotoxic effects. Consequently, identifying and excluding potential hERG channel blockers at the earliest stages of drug development is crucial. Most traditional machine learning models predict a molecule's cardiotoxicity or non-cardiotoxicity typically at 10 μM, which doesn't account for compounds with low IC50 values that are non-toxic at therapeutic levels due to their high effectiveness at lower concentrations. To address the need for more precise, quantitative predictions, we developed hERGBoost, a cutting-edge machine learning model employing a gradient-boosting algorithm. This model demonstrates superior accuracy in predicting the IC50 of drug candidates. Trained on a specially curated dataset for this study, hERGBoost not only exhibited excellent performance in external validation, achieving an R2 score of 0.394 and a low root mean square error of 0.616 but also significantly outstripped previous models in both qualitative and quantitative assessments. Representing a notable leap forward in the prediction of hERG channel blockers, the hERGBoost model and its datasets are freely available to the drug discovery community on our web server at. http://***/software/hergboost This resource promises to be invaluable in advancing safer pharmaceutical development. © 2024

关键词： Drug discovery

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Application of microencapsulated essential oil extracted from Thymus schimperi for its antibacterial and antioxidant activity on minced meat

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Discover Applied Sciences 2025年第5期7卷 1-17页

作者： Asres, Yisgedu Hymete, Ariaya Admassu, Habtamu Ayalew, Amare Department of Chemical Engineering Addis Ababa Science and Technology University Addis Ababa Ethiopia Department of Food Engineering Debre Birhan University Debre Birhan Ethiopia Department of Pharmaceutical Chemistry and Pharmacognosy School of Pharmacy Addis Ababa University Addis Ababa Ethiopia Food Process Engineering Program Addis Ababa Science and Technology University Addis Ababa Ethiopia Biotechnology and Bioprocess Center of Excellence Addis Ababa Science and Technology University Addis Ababa Ethiopia Department of Chemistry Debre Birhan University Debre Birhan Ethiopia

This study investigated the antibacterial and antioxidant properties of Thymus schimperi essential oil (EO) microencapsulated using spray-drying (SD) and freeze-drying (FD) methods. The effectiveness of these encapsulated EOs was compared to sodium nitrite and an untreated meat sample, serving as a negative control, over a 15-day refrigerated storage period (4 °C). In vitro antioxidant activity, evaluated using DPPH, ABTS, and FRAP assays, revealed higher values for SD-encapsulated T. schimperi EO compared to FD-encapsulated EO. DPPH radical scavenging activity for SD-encapsulated EO ranged from 4.6 to 45.15%, while FD-encapsulated EO exhibited activity from 2.73 to 39.81%. ABTS radical scavenging activity for SD-encapsulated EO ranged from 10.45 to 35.12%, and for FD-encapsulated EO from 7.24 to 29.82%. FRAP values were 0.68 mg TE/g for SD-encapsulated EO and 0.73 mg TE/g for FD-encapsulated EO. Antibacterial activity, determined by minimum inhibitory concentration (MIC), indicated that SD-encapsulated T. schimperi EO demonstrated greater efficacy against Escherichia coli and Salmonella typhimurium (MIC: 4 mg/mL) and Staphylococcus aureus and Streptococcus epidermidis (MIC: 8 mg/mL), compared to FD-encapsulated EO (E. coli and Salmonella typhimurium: 8 mg/mL;Staphylococcus aureus: 16 mg/mL;Streptococcus epidermidis: 8 mg/mL). In situ antibacterial activity during refrigerated storage demonstrated the following order of efficacy: sodium nitrite > free T. schimperi EO > SD-encapsulated EO > FD-encapsulated EO > untreated control. These findings suggest that SD-encapsulated T. schimperi EO possesses better antibacterial and antioxidant properties compared to FD-encapsulated EO, indicating its potential as a promising natural preservative for meat products. © The Author(s) 2025.

关键词： Microencapsulation

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Early Detection of Chikungunya Virus Using Silver and Zinc Selenide Multilayer Structure Utilizing the Surface Plasmon Resonance: A Numerical Approach

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Plasmonics 2025年 1-12页

作者： Ansari, Gufranullah Oweis, Rami Baldaniya, Lalji Barakat, Muna S, Renuka Jyothi Kaur, Irwanjot Al-Hasnaawei, Shaker Maharana, Laxmidhar Chauhan, Ashish Singh Purohit, Bilakshan Uniyal, Arun Department of Electronics & Comm. Engg School of Engineering and Computing Dev Bhoomi Uttarakhand University Chakrata Road Uttarakhand Manduwala Naugaon 248007 India Modern College of Business and Science Muscat Oman Jordan University of Science and Technology Irbid 22110 Jordan Department of Pharmaceutical Sciences Faculty of Health Sciences Marwadi University Research Center Marwadi University Gujarat Rajkot India Faculty of Pharmacy Applied Science Private University Amman Jordan Department of Biotechnology and Genetics School of Sciences JAIN (Deemed to Be University) Karnataka Bangalore India Department of Allied Healthcare and Sciences Vivekananda Global University Rajasthan Jaipur 303012 India College of Pharmacy the Islamic University Najaf Iraq Department of Medical Analysis Medical Laboratory Technique College the Islamic University of Al Diwaniyah Al Diwaniyah Iraq Department of Pharmaceutical Sciences Siksha’O’Anusandhan (Deemed to Be University) Odisha Bhubaneswar 751030 India Division of Research and Innovation Uttaranchal Institute of Pharmaceutical Sciences Uttaranchal University Uttarakhand Dehradun India Centre for Research Impact & Outcome Chitkara University Institute of Engineering and Technology Chitkara University Punjab Rajpura 140401 India Center for Global Health Research Saveetha Medical College & Hospitals Saveetha Institute of Medical and Technical Sciences Tamilnadu Chennai 602105 India Depertment of Electronics and Communication Engineering Graphic Era Hill University Uttarakhand Dehradun 248002 India Department of Electronics and Communication Engineering Graphic Era (Deemed to Be University) Uttarakhand Dehradun 248002 India

The current work examines the theoretical aspects of a very sensitive surface plasmon resonance sensor for detecting the chikungunya virus. Silver and zinc selenide are the only material layers comprising the sensing structure. They are deposited one on top of the other on the surface of the BK7 glass prism. For best sensing performance, the geometric characteristics of each layer are tuned. The chikungunya virus detection capacity of the proposed sensor structure is demonstrated by its results. The obtained simulated results give a high sensitivity of 384.7 degree/RIU with a detection accuracy of 0.471 degree⁻¹, the figure of merit of 181.19 RIU⁻¹. These parameters support our assertion that we have designed a high-performance-based sensor to identify the chikungunya virus in the blood sample. The results are simulated using MATLAB programming based on the transfer matrix method (TMM), and they are then examined further to assess the sensor’s performance. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.

关键词： Chikungunya virus Figure of merit Sensitivity Surface plasmons Transfer matrix method

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A Novel Dual-Color Glucose Detection Method Based on G-Quadruplex Dnazyme Catalytic Properties: Utilizing Abts2- and Acid Violet 7 for High Sensitivity and Visual Semi-Quantitative Analysis

SSRN

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SSRN 2025年

作者： Li, Ruimin Gong, Yilin Cen, Shuibin Song, Xueguo Xiang, Hua Runkun, Zhang School of Food and Biotechnology Guangdong Industry Polytechnic University Guangzhou510300 China Guangdong Provincial Engineering Technology Research Center of Public Health Detection and Assessment School of Public Health Guangdong Pharmaceutical University Guangzhou510310 China

A novel dual-color method for glucose detection has been devised, leveraging the combination of 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium (ABTS2-) and Acid Violet 7, based on the catalytic properties of G-quadruplex DNAzymes. In the presence of K+, the oligonucleotide 5'-GTGGGTAGGGCGGGTTGG-3' (PS2.M) forms a G-quadruplex structure. When bound to hemin, this structure mimics horseradish peroxidase (HRP) and catalyzes the oxidation of colorless ABTS2- to green ABTS•- by H2O2. The H2O2 is produced through the reaction between glucose and oxygen, catalyzed by glucose oxidase. By linking these two reactions, the oxidation of glucose can be translated into a color change in ABTS2-. Under optimal conditions, the absorbance at 420 nm (A420 nm) is directly proportional to the glucose concentration within a range of 1.0 μM to 40.0 μM. The linear regression equation is A = 0.175 + 0.0334C (C: μM, R=0.998), with a detection limit of 0.10 μM (3σ/slope). Furthermore, the introduction of Acid Violet 7 as a reference molecule enables the green color intensity change to be transduced into a color transition from red to gray and then to green, facilitating high-resolution semi-quantitative analysis of glucose by visual inspection. Importantly, our proposed method has been validated through its application to the detection of glucose concentrations in human serum, yielding promising results that underscore its potential for clinical diagnostics and research applications. Our findings represent a substantial advancement in the field of glucose detection and offer a promising alternative to existing methods. © 2025, The Authors. All rights reserved.

关键词： Glucose oxidase

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Novel colorimetric sensor based on aggregation of noble metal nanomaterials for authenticity identification of Lycium ruthenicum from different regions

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Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2025年 340卷 126295页

作者： Suo, Yixin Zhou, Li Long, Wanjun Marchioni, Eric Zhao, Minjie Fu, Haiyan She, Yuanbin National Demonstration Center for Experimental Ethnopharmacology Education School of Pharmaceutical Sciences South-Central MinZu University Wuhan430074 China Université de Strasbourg 74 route du Rhin Illkirch67400 France College of Chemical Engineering Zhejiang University of Technology Hangzhou310014 China

Lycium ruthenicum (Black goji berry, BGB) is a precious traditional Chinese medicine with numerous health benefits, highly sought after by consumers. However, its quality and price are greatly influenced by geographical location. Criminal adulterate such as inferior quality goji berries into genuine goji berries often occurs in the market, which results in huge economic losses. In this study, a novel method based on 3-aminobenzoic acid (PABA) modified gold nanoparticle clusters (PABA-AuNPs) was developed, utilizing noble metal nanomaterials combined with partial least squares discriminant analysis (PLS-DA) model for rapid and accurate identification of the origin of black goji berry. The recognition mechanism of this system was mainly due to the hydrogen bonding interaction between the –COO- groups on the surface of PABA and the amino acid compounds in black goji berries. This approach exhibited enhanced sensitivity, specificity, and simplicity, achieving 100% accurate identification of black goji berry origin. The successful application of PABA-AuNPs colorimetric sensing in tracing the origin of black goji berry has laid the foundation for the rapid on-site identification of the origin of other food and medicinal materials. © 2025

关键词： Gold nanoparticles

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Development of a Light-Initiated Chemiluminescent Assay Platform for Rapid Detection of Multiple Inflammatory Biomarkers

SSRN

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SSRN 2025年

作者： Huang, Jinlian Xiong, Mengtian Ou, Xiaoqi Li, Haiqin Shang, Shibo Huo, Zhiming Hu, Liangshan Chen, Qingsong Zhang, Runkun Guangdong Provincial Engineering Technology Research Center of Public Health Detection and Assessment School of Public Health Guangdong Pharmaceutical University Guangzhou510310 China The Affiliated Guangdong Second Provincial General Hospital of Jinan University Guangzhou510317 China

The accurate and timely detection of inflammatory biomarkers, including C-reactive protein (CRP), interferon-γ (IFN-γ), and procalcitonin (PCT), is critical for the diagnosis and monitoring of various diseases. Traditional immunoassays often suffer from complex workflows, long incubation times, and limited multiplexing capabilities, which restrict their utility in high-throughput or point-of-care applications. To overcome these challenges, we developed a light-initiated chemiluminescent assay (LICA) platform, leveraging the synthesis and functionalization of photosensitive microspheres and luminescent microspheres encapsulated with β-diketonate–Eu(III) complexes for the rapid detection of CRP, IFN-γ, and PCT. The LICA platform exhibited excellent analytical performances, achieving detection limits of 6.2 ng mL−1 for CRP, 0.32 pg mL−1 for IFN-γ, and 0.012 ng mL−1 for PCT, alongside remarkable specificity and reproducibility. We further validated the LICA platform by analyzing clinical blood samples, and the results were in excellent agreement with those obtained using well-established clinical methods, with a correlation coefficient exceeding 0.9839. Mechanistic investigations revealed that singlet oxygen is the key reactive species driving luminescence, while efficient intramolecular energy transfer from the ligands to the Eu(III) metal center plays a critical role in the emission of luminescence. Our findings underscore the potential of the LICA platform as a transformative tool for the detection of multiple inflammatory biomarkers, particularly in scenarios requiring rapid, multiplexed detection of inflammatory biomarkers. © 2025, The Authors. All rights reserved.

关键词： Chemiluminescence

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