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Theoretical study on mechanical and electronic properties of ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2 and Sc0.5Ta0.5B2

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MATERIALS TODAY COMMUNICATIONS 2023年 35卷

作者： Xie, Quanmin Yao, Yingkang Liu, xuwen Sun, Jinshan Zhang, Zheng chen, Lei Jianghan Univ State Key Lab Precis Blasting Wuhan 430056 Peoples R China Jianghan Univ Hubei Key Lab Blasting Engn Wuhan 430056 Peoples R China Baoji Univ Arts & Sci Coll Phys & Optoelect Technol Baoji 721016 Peoples R China Sichuan Jiaoda Engn Detect & Consulting Co Ltd Chengdu Peoples R China Jianghan Univ State Key Lab Precis Blasting Wuhan 430056 Peoples R China

Owing to the high thermal stability and superior mechanical properties, the transition-metal (TM) diborides have been proved to be a class of promising hard materials used as protective films. In the present work, a new type of ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2 and Sc0.5Ta0.5B2 alloyed by doping the TM scandium into VB2, NbB2 and TaB2 are systematically investigated using first-principle density functional theory (DFT) calculations. These ternary systems all possess higher hardness of up to about 45 GPa relative to their parent binary diborides ScB2, VB2, NbB2 and TaB2, suggesting they could be viewed as promising candidates of superhard materials. An improved structure searching approach was employed to explore the potential stable and metastable structures of them under the pressure of 0 similar to 100 GPa. The hexagonal AlB2-type structure (P6/mmm) was confirmed to be their ambient phase, which can retain the stability up to 100 GPa. Meanwhile, their ideal tensile and pure shear strengths all reached about 40 GPa, demonstrating their superhard nature. The origin of the enhanced mechanical properties of these ternary systems was resolved in details by electronic analysis at fundamental level. Thanks to the introduction of the Sc, the p-d interactions between TM and B atoms are greatly enhanced. This remarkable enhancement of p-d coupling hybridization together with the pure covalent B-B bonds results in their high hardness property.

关键词： Transition-metal diborides Superhard material First-principles Ideal strength Electronic structure

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Discovery of novel small molecules targeting hepatitis B virus core protein from marine natural products with HiBiT-based high-throughput screening

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Acta Pharmaceutica Sinica B 2024年第11期14卷 4914-4933页

作者： Chao Huang Yang Jin Panpan Fu Kongying Hu Mengxue Wang Wenjing Zai Ting Hua Xinluo Song Jianyu Ye Yiqing Zhang Gan Luo Haiyu Wang Jiangxia Liu Jieliang chen xuwen Li Zhenghong Yuan Key Laboratory of Medical Molecular Virology(MOE/NHC) Research Unit of Cure of Chronic Hepatitis B Virus Infection(CAMS)Shanghai Frontiers Science Center of Pathogenic Microbes and InfectionSchool of Basic Medical SciencesShanghai Medical College Fudan UniversityShanghai 200032China State Key Laboratory of Chemical Biology Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Shandong Laboratory of Yantai Drug Discovery Bohai Rim Advanced Research Institute for Drug DiscoveryYantai 264117China Shanghai Institute of Infectious Disease and Biosecurity Shanghai 200032China Guixi Hospital of Chinese Medicine Guixi 335400China

Due to the limitations of current anti-HBV therapies, the HBV core (HBc or HBcAg) protein assembly modulators (CpAMs) are believed to be potential anti-HBV agents. Therefore, discovering safe and efficient CpAMs is of great value. In this study, we established a HiBiT-based high-throughput screening system targeting HBc and screened novel CpAMs from an in-house marine chemicals library. A novel lead compound 8a, a derivative of the marine natural product naamidine J, has been successfully screened for potential anti-HBV activity. Bioactivity-driven synthesis was then conducted, and the structure‒activity relationship was analyzed, resulting in the discovery of the most effective compound 11a (IC50 = 0.24 μmol/L). Furthermore, 11a was found to significantly inhibit HBV replication in multiple cell models and exhibit a synergistic effect with tenofovir disoproxil fumarate (TDF) and IFNa2 in vitro for anti-HBV activity. Treatment with 11a in a hydrodynamic-injection mouse model demonstrated significant anti-HBV activity without apparent hepatotoxicity. These findings suggest that the naamidine J derivative 11a could be used as the HBV core protein assembly modulator to develop safe and effective anti-HBV therapies.

关键词： Anti-HBV HBV coreprotein Coreproteinassembly modulators Marine natural products HiBiT

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Characterization of key bitter compounds in Idesia polycarpa var. vestita Diels fruit by sensory-guided fractionation

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FOOD CHEMISTRY 2024年 439卷 138103页

作者： Xiang, xuwen Yang, Qingqing chen, Kewei Wang, Zhirong Yang, Gang Li, Aijun An, Xiaofeng Kan, Jianquan Southwest Univ Coll Food Sci 2 Tiansheng Rd Chongqing 400715 Peoples R China Yangzhou Univ Sch Food Sci & Engn Yangzhou 225127 Jiangsu Peoples R China Minist Agr & Rural Affairs Peoples Republ China Lab Qual & Safety Risk Assessment Agroprod Storage Chongqing 400715 Peoples R China Chinese Hungarian Cooperat Res Ctr Food Sci Chongqing 400715 Peoples R China Chongqing Key Lab Special Food Cobuilt Sichuan & C Chongqing 400715 Peoples R China Chongqing Shanlinyuan Forestry Comprehens Dev Co L Chongqing 400800 Peoples R China

Idesia polycarpa var. vestita Diels (I. vestita) has become a promising oil crop due to its easily digestible and highly nutritious fruit oil. However, the intense bitter taste of its fruit greatly limits its development and promotion in the food industry. Herein, five key bitter compounds from I. vestita fruit were isolated by sensory-guided fractionation and characterized using ultra-high performance liquid chromatography-quadrupole time of flight-mass spectrometer and nuclear magnetic resonance. The bitter taste of the identified compounds was subsequently validated by threshold tests and computational molecular docking. The bitterness threshold in water of idesin was the lowest (12.051 mg/L), and all bitter substances spontaneously bound to the bitter receptors hTAS2R16 and hTAS2R14, with a stronger affinity for the latter (approximately-6.5 --9.0 kcal/mol). This is the first systematic study of bitter compounds in I. vestita fruit, providing a scientific basis for revealing the mechanism of bitterness formation and bitterness control.

关键词： Idesia polycarpa var. vestita Diels Bitterness Taste dilution analysis Bitterness thresholds Molecular docking

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Microenvironment-tailored micelles restrain carcinoma-astrocyte crosstalk for brain metastasis

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JOURNAL OF CONTROLLED RELEASE 2022年 349卷 520-532页

作者： Zhao, Zhenhao Zhang, Yujie Li, Chao Li, xuwen Chu, Yongchao Guo, Qin Zhang, Yiwen Xia, Weiyi Liu, Peixin chen, Hongyi Wang, Yu Li, Chufeng Sun, Tao Jiang, chen Fudan Univ Sch Pharm Dept Pharmaceut Key Lab Smart Drug Delivery Shanghai 201203 Peoples R China Fudan Univ MOE Frontiers Ctr Brain Sci Shanghai 201203 Peoples R China

Breast-to-brain metastatic cells can interact with the surrounding cells, including astrocytes and microglia, to generate a pro-tumorigenic niche. Breast-to-brain metastasis can be treated using a dual strategy of eliminating metastatic tumor cells and normalizing their localized microenvironment. The effective accumulation of drugs at the action site of metastasis is crucial to realizing the above strategy, especially when dealing with the bloodbrain barrier (BBB)-penetrating and tumor-targeting tactics. Here, we establish an in-situ microenvironmenttailored micelle (T-M/siRNA) to co-deliver therapeutic siRNA and paclitaxel (PTX) into the breast-to-brain metastasis. Anchored with a D-type cyclic peptide, T-M/siRNA can penetrate the BBB and subsequently target the brain metastases. Upon internalization by metastatic tumor cells, T-M/siRNA can release PTX in the highlevel glutathione (GSH), resulting in killing cancer cells. Meanwhile, the micellar structure is dissociated, resulting in lowering the charge density to release the loaded siRNA that can targeted downregulate the expression of protocadherin 7 (PCDH7). Treatment of model mice revealed that T-M/siRNA can inhibit the abnormal activation of astrocytes and immunosuppressive activation of microglia, resulting in significantly enhanced synergistic anti-tumor efficacy. This study indicates that the micelle system can serve as a hopeful strategy to treat breast-to-brain metastasis.

关键词： Breast -to -brain metastasis Micelle Microenvironment Protocadherin 7 Paclitaxel

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Elucidating Orbital Delocalization Effects on Boosting Electrochemiluminescence Efficiency of Carbon Nitrides

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ADVANCED OPTICAL MATERIALS 2022年第18期10卷

作者： Fang, Yanfeng Hou, Yuhua Yang, Hong chen, Ran Li, Wang Ma, Jin Han, Dan Cao, xuwen Liu, Songqin Shen, Yanfei Zhang, Yuanjian Southeast Univ Jiangsu Engn Lab Smart Carbon Rich Mat & Device Jiangsu Prov Hitech Key Lab Biomed Res State Key Lab BioelectSch Chem & Chem Engn Nanjing 211189 Peoples R China Southeast Univ Med Sch Nanjing 211189 Peoples R China

Highly efficient inter-conversion of different types of energy is the core of science and technology. Among them, electrochemiluminescence (ECL), an emission of light excited by electrochemical reactions, has drawn attention as a powerful tool across diverse fields in addressing global energy, environment, and health challenges. Nonetheless, the ECL efficiency (phi(ECL)) of most luminophores in aqueous solutions is low, significantly hampering their broad applications. Along this line, developing ECL luminophores with high phi(ECL) and understanding the associated intrinsic factors is highly envisioned. Herein, taking carbon nitride (CN) with rigid 2D backbones as an emerging model luminophore, it is reported that the orbital delocalization is a unified and quantifiable factor for its phi(ECL). Behind the complicated transformation of molecular structures of cyano-terminal groups and triazine/heptazine basal frameworks, the orbital delocalization of CN is found to be generally improved at an elevated condensation temperature. Such intrinsic evolution in electronic structure favored the electron injection in excitation and follow-up photon emission in ECL for CN. As a result, the cathodic phi(ECL) of CN is remarkably improved to a new milestone of 24-fold greater than the previous record.

关键词： carbon nitrides electrochemiluminescence energy conversion efficiency orbital delocalization photoelectrochemistry

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DNA mismatch repair in HIV-Associated Lymphoma: Lost in Translation?

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JOURNAL OF INFECTION 2024年第3期88卷 106112-106112页

作者： Jiang, Yuanhui chen, Suling Xia, Muye Xu, xuwen Peng, Jie Cai, Shaohang Southern Med Univ Nanfang Hosp Dept Infect Dis Guangzhou 510515 Peoples R China

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A pH and Temperature Dual-Responsive Microgel-Embedded, Adhesive, and Tough Hydrogel for Drug Delivery and Wound Healing

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ACS APPLIED MATERIALS & INTERFACES 2023年第15期15卷 19560-19573页

作者： Peng, xuwen Peng, Qian Wu, Meng Wang, Wenda Gao, Yongfeng Liu, Xiong Sun, Yongxiang Yang, Diling Peng, Qiongyao Wang, Tao chen, Xing-Zhen Liu, Jifang Zhang, Hao Zeng, Hongbo Univ Alberta Dept Chem & Mat Engn Edmonton AB 619 Canada Guangzhou Med Univ Affiliated Hosp 5 Guangzhou 510700 Guangdong Peoples R China Univ Alberta Fac Med & Dent Dept Physiol Edmonton AB 627 Canada

Stimuli-responsive hydrogels have attracted much attention over the past decade for potential bioengineering applications such as wound dressing and drug delivery. In this work, a pH and temperature dual-responsive microgel-embedded hydrogel has been fabricated by incorporating poly(N-isopropylacrylamide-co-acrylic acid) (PNIPAAm-co-AAc) based microgel particles into polyacrylamide (PAAm)/chitosan (CS) semi-interpenetrating polymer network (semi-IPN), denoted as microgel@PAM/ CS. The resultant hydrogel possesses excellent mechanical properties including stretchability, compressibility, and elasticity. In addition, the microgel@PAM/CS hydrogels can tightly adhere to the surfaces of a variety of tissues such as porcine skin, kidney, intestine, liver, and heart. Moreover, it shows controlled dual-drug release profile of both bovine serum albumin (BSA) (as a model protein) and sulfamethoxazole (SMZ), an antibiotic. Excellent antimicrobial properties are obtained for SMZ-loaded microgel@ PAM/CS hydrogels. Compared with traditional drug administration methods such as by mouth, injection, and inhalation, the microgel@PAM/CS hydrogels possess advantages such as higher drug loading efficiency (by more than 80%) and controllable and sustained (over 48 h) release. The microgel@PAM/ CS hydrogels can significantly enhance the wound healing process. This work provides a facile approach for the fabrication of multifunctional stimuli-responsive microparticle-embedded hydrogels with semi-IPN structures, and the as-prepared microgel@ PAM/CS hydrogels have great potential for applications as smart wound dressing materials in biomedical engineering.

关键词： stimuli-responsive hydrogel multifunctional hydrogel interfacial interaction drug delivery wound dressing

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Gradient tumor microenvironment-promoted penetrating micelles for hypoxia relief and immunosuppression reversion in pancreatic cancer treatment

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ACTA BIOMATERIALIA 2023年第1期167卷 387-400页

作者： Luo, Yifan Li, Chao Zhang, Yiwen Liu, Peixin chen, Hongyi Zhao, Zhenhao Wang, Yu Zhou, Zheng Song, Haolin Su, Boyu Li, Chufeng Li, xuwen Zhang, Tongyu You, Haoyu Wu, Yuxing Tian, Zonghua Zhang, Shilin Guo, Yun Fan, Hongrui chen, Qinjun Jiang, chen Sun, Tao Fudan Univ Minhang Hosp Sch Pharm Dept Pharmaceut Shanghai 201203 Peoples R China Fudan Univ MOE Frontiers Ctr Brain Sci Shanghai 201203 Peoples R China

The tumor microenvironment of pancreatic ductal adenocarcinoma (PDAC) is the main block for the penetration of chemotherapy. In the tumor microenvironment, a dense matrix composed of fibrin is formed on the exterior, while the interior is featured by high reduction, hypoxia and low pH. How to match the special microenvironment to on-demand drug release is the key to improve chemotherapeutic efficacy. Herein, a microenvironment-responsive micellar system is developed to deepen tumoral penetration. Briefly, the conjugation of a fibrin-targeting peptide to PEG-poly amino acid has been utilized to achieve accumulation of micelles in the tumor stroma. By modification of micelles with hypoxia-reducible nitroimidazole which becomes protonated under acidic conditions, their surface charge is more positive, facilitating deeper penetration into tumors. Paclitaxel was loaded onto the micelles via a disulfide bond to enable glutathione (GSH)-responsive release. Therefore, the immunosuppressive microenvironment is relived through the alleviation of hypoxia and depletion of GSH. Hopefully, this work could establish paradigms by designing sophisticated drug-delivery systems to tactfully employ and retroact the tamed tumoral microenvironment to improve the therapeutic efficacy based on understanding the multiple hallmarks and learning the mutual regulation.

关键词： Pancreatic cancer Penetration Nitroimidazole Tumor hypoxia Gemcitabine

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Risk prevention of different forms of gestational diabetes mellitus based on energy metabolism prior to diagnosis

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TECHNOLOGY AND HEALTH CARE 2022年第1_suppl期30卷 S285-S292页

作者： Lu, Jiayu Jiang, Hongqing Zhang, Song Yang, Yimin Hao, Dongmei Li, xuwen chen, Aiqing Shao, Jing Liu, Xiaohong Yang, Lin Beijing Univ Technol Fac Environm & Life Sci Beijing Int Base Sci & Technol Cooperat Intelligent Physiol Measurement & Clin Translat Beijing Peoples R China Haidian Maternal & Children Hlth Hosp Beijing Peoples R China Beijing Yes Med Devices Co Ltd Beijing Peoples R China

BACKGROUND: Gestational diabetes mellitus (GDM) is a metabolic disease that seriously endangers the health of mothers and children. It is important to monitor GDM in real-time before diagnosis and to prevent it effectively. OBJECTIVE: GDM was divided into the second trimester diagnosed diabetes mellitus (GDM_24) and the third trimester diagnosed diabetes mellitus (GDM_30). The risk prediction of two types of GDM was performed in normal pregnant women at 11-13 and 16-19 weeks of pregnancy, respectively. METHODS: By stages, the K-W test was used to analyze the differences between basic information and energy metabolism factors, and multiple logistic regression was used to analyze the risk of energy metabolism factors and to correct the confounders with significant differences. RESULTS: For the GDM_24 group, each additional unit of oxygen consumption (VO2), carbon dioxide production, and resting energy expenditure (REE) increased the risk by 2.4%, 3.5%, 0.4%, and 2.1%, 2.6%, and 0.3%, respectively, at 11-13 and 16-19 weeks of pregnancy. For the GDM_30 group, each additional unit of VO2 and REE was associated with an increased risk of 2.3% and 0.3%, respectively, at 16-19 weeks of pregnancy. CONCLUSION: The risk of GDM_30 only appeared in pregnant women during 16-19 weeks of pregnancy, which may indicate that GDM_24 and GDM_30 have different pathogenesis.

关键词： Diabetes mellitus in the second trimester diagnosis of diabetes mellitus in the third trimester energy metabolism

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Atomically ordered Rh₂P catalysts anchored within hollow mesoporous carbon for efficient hydrogen production

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CHEMICAL COMMUNICATIONS 2021年第92期57卷 12345-12348页

作者： Guo, xuwen chen, Xin Huang, Yanping Min, Xiaowen Kong, Chuncai Tang, Yawen Liu, Ben Nanjing Normal Univ Jiangsu Collaborat Innovat Ctr Biomed Funct Mat Sch Chem & Mat Sci Jiangsu Key Lab New Power Batteries Nanjing 210023 Peoples R China ME Instruments Inc Huahan Sci & Technol Ind Pk Shenzhen 518118 Peoples R China Sichuan Univ Ctr Engn Expt Teaching Sch Chem Engn Chengdu 610065 Peoples R China Sichuan Univ Coll Chem Key Lab Green Chem & Technol Minist Educ Chengdu 610064 Peoples R China Shaanxi Prov Key Lab Adv Funct Mat & Mesoscop Phy Sch Phys Minist EducKey Lab Nonequilibrium Synth & Modula Xian Jiaotong Univ Xian 710049 Peoples R China

Atomically ordered Rh2P nanoclusters encapsulated within a high-surface-area hollow mesoporous carbon nanoreactor are catalytically active for hydrogen production via the electrocatalytic hydrogen evolution reaction a... 详细信息

关键词： Hydrogen production

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