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Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces**

Angewandte Chemie 2022年第46期134卷

作者： Qiyuan Zhao Prof. Dr. Brett M. Savoie Davidson School of Chemical Engineering Purdue University West Lafayette IN 47906 USA Contribution: Conceptualization (supporting) Data curation (lead) Formal analysis (lead) Methodology (lead) Validation (lead) Visualization (lead) Writing - original draft (lead) Writing - review & editing (supporting)

Algorithmic reaction exploration based on transition state searches has already made inroads into many niche applications, but its potential as a general-purpose tool is still largely unrealized. Computational cost and the absence of benchmark problems involving larger molecules remain obstacles to further progress. Here an ultra-low cost exploration algorithm is implemented and used to explore the reactivity of unimolecular and bimolecular reactants, comprising a total of 581 reactions involving 51 distinct reactants. The algorithm discovers all established reaction pathways, where such comparisons are possible, while also revealing a much richer reactivity landscape, including lower barrier reaction pathways and a strong dependence of reaction conformation in the apparent barriers of the reported reactions. The diversity of these benchmarks illustrate that reaction exploration algorithms are approaching general-purpose capability.

关键词： Automated Reaction Prediction Conformational Sampling Reaction Mechanisms Reaction Networks Transition States

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The functional network of biglycan: A new frontier in tumor progression

Proteoglycan Research

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Proteoglycan Research 2023年第3期1卷

作者： Li Yu Nako Maishi Aya Matsuda Kyoko Hida Vascular Biology and Molecular Pathology Faculty of Dental Medicine Hokkaido University Sapporo Japan Contribution: Writing - original draft Visualization Formal analysis Data curation Methodology Contribution: Funding acquisition Writing - review & editing Methodology Contribution: Writing - review & editing Funding acquisition Methodology Contribution: Funding acquisition Supervision Writing - review & editing Methodology Project administration

Biglycan is a member of the small leucine-rich proteoglycan family. Dysregulation of biglycan leads to a broad range of clinical consequences, such as osteoclastogenesis, inflammation, cardiovascular disease, and cancer. Biglycan binding to toll-like receptor (TLR)−2 or TLR-4 on immune cells lead to infiltration of immune cells to mediate the inflammatory response. Additionally, the extracellular matrix-secreted soluble biglycan functions as a danger-associated molecular pattern molecule involved in the induction of inflammation and cancer. High expression of biglycan is demonstrated in tumor endothelial cells (TECs) of various cancers and correlates with metastatic potential and poor clinical outcomes. This comprehensive review addresses the role of biglycan in both tumor cells and tumor stromal cells, especially TECs, in regulating tumor angiogenesis, tumor growth, metastasis, and chemotherapy resistance.

关键词： angiogenesis biglycan tumor endothelial cells tumor metastasis

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The first attempt of assessing the population status of large predators and their prey in an unexplored central Indian Protected Area

Wildlife Letters

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Wildlife Letters 2023年第2期1卷

作者： Krishnendu Basak M. Suraj Moiz Ahmed Ujjwal Kumar Subhadeep Bhattacharjee Department of Wildlife Conservation Nova Nature Welfare Society Raipur Chhattisgarh India Contribution: Conceptualization (equal) Data curation (equal) Formal analysis (equal) Funding acquisition (equal) Investigation (equal) Methodology (equal) Project administration (equal) Resources (equal) Software (equal) Supervision (equal) Validation (equal) Visualization (equal) Writing - original draft (equal) Writing - review & editing (equal) Tiger Cell Wildlife Institute of India Chandrabani Dehradun Uttarakhand India Contribution: Conceptualization (equal) Data curation (equal) Formal analysis (equal) Funding acquisition (equal) Investigation (equal) Methodology (equal) Project administration (equal) Software (equal) Supervision (equal) Validation (equal) Visualization (equal) Writing - original draft (equal) Writing - review & editing (equal) Wildlife Division Montana Fish Wildlife & Parks Bozeman Montana USA

We assessed population status of large predators and their prey in the Udanti Sitanadi Tiger Reserve (USTR), an almost unexplored Protected Area (PA) in Chhattisgarh State, Central India. Our total effort of 976 km walked on 108 spatially replicated line transects yielded low densities for wild ungulates (8.46 ± 2.1 SE individuals/km 2 ) compared to other PAs in this region. Camera trap surveys with total effort of 3004 trap nights generated 37 photo-captures of only two individual tigers, while population and densities for leopards (22.03 ± 0.19 SE individuals and 1.56 ± 0.36 SE/100 km 2 ) and striped hyenas (18.18 ± 0.45 SE individuals and 1.69 ± 0.43 SE/100 km 2 ), were quite low too. Predators and prey in USTR demonstrated temporal avoidance of human presence, which could be linked to anthropogenic intrusions across the reserve. Therefore, simultaneous implementations of alternate livelihood-based strategies and voluntary village rehabilitations along with efficient legal enforcements are urgently needed to mitigate such a critical conservation crisis in USTR. 我们评估了印度中部恰蒂斯加尔邦一处几乎未被开发的乌丹蒂-西塔那迪老虎保护区（USTR）内的大型捕食者及其猎物的种群状况。我们完成了108条空间重复样线的调查，共计976 km，发现该地区的野生有蹄类动物密度（8.46 ± 2.1只/km 2 ）低于该区域其他保护区的有蹄类密度水平。基于自动相机调查的 3004个持续拍摄日，仅拍摄到2只老虎个体的37张照片。此外，豹（22.03 ± 0.19只，密度1.56 ± 0.36只/100 km 2 ）和斑纹鬣狗（18.18 ± 0.45只，密度1.69 ± 0.43只/100 km 2 ）的种群数量和密度也较低。研究还发现，在USTR 内，捕食者和猎物在时间维度上对人类出现的回避，这可能与遍布整个保护区的人为干扰有关。因此，为了缓解USTR内迫切的保护危机，需要同步实施有效执法下的替代生计策略和自愿性村庄重建。 For wildlife researchers—Science-based wildlife population assessments are necessary across all the Protected Areas and beyond. For Wildlife Managers and frontline staff—more intensive patrolling and monitoring efforts are needed for reducing human-wildlife conflicts. For conservation practitioners—alternate livelihood-based initiatives would be beneficial to raise the financial standard of living for the communities in and around USTR and reduction of their dependencies on natural resources.

关键词： biodiversity conservation camera trapping Central India Chhattisgarh distance sampling large carnivores spatially explicit capture–recapture Udanti Sitanadi Tiger Reserve wild ungulates 生物多样性保护相机陷阱印度中部地区恰蒂斯加尔邦距离采样大型食肉动物显空间捕获-重捕法乌丹蒂-西塔那迪老虎保护区野生有蹄类动物

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Triptycene-Fused Sterically Shielded Multi-Resonance TADF Emitter Enables High-Efficiency Deep Blue OLEDs with Reduced Dexter Energy Transfer

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Angewandte Chemie 2023年第32期135卷

作者： Hanif Mubarok Al Amin Taehwan Lee Prof. Jaehoon Jung Prof. Jeong-Hwan Lee Prof. Min Hyung Lee Department of Chemistry University of Ulsan 44610 Ulsan Republic of Korea Contribution: Data curation (equal) Investigation (lead) Department of Materials Science and Engineering and 3D Convergence Center Inha University 22212 Incheon Republic of Korea Contribution: Data curation (equal) Investigation (equal) Contribution: Formal analysis (equal) Visualization (supporting) Contribution: Methodology (equal) Writing - original draft (equal) Contribution: Conceptualization (lead) Methodology (lead) Writing - review & editing (lead)

Designing multi-resonance (MR) emitters that can simultaneously achieve narrowband emission and suppressed intermolecular interactions is challenging for realizing high color purity and stable blue organic light-emitting diodes (OLEDs). Herein, a sterically shielded yet extremely rigid emitter based on a triptycene-fused B,N core (Tp-DABNA) is proposed to address the issue. Tp-DABNA exhibits intense deep blue emissions with a narrow full width at half maximum (FWHM) and a high horizontal transition dipole ratio, superior to the well-known bulky emitter, t -DABNA. The rigid MR skeleton of Tp-DABNA suppresses structural relaxation in the excited state, with reduced contributions from the medium- and high-frequency vibrational modes to spectral broadening. The hyperfluorescence (HF) film composed of a sensitizer and Tp-DABNA shows reduced Dexter energy transfer compared to those of t -DABNA and DABNA-1. Notably, deep blue TADF-OLEDs with the Tp-DABNA emitter display higher external quantum efficiencies (EQE max =24.8 %) and narrower FWHMs (≤26 nm) than t -DABNA-based OLEDs (EQE max =19.8 %). The HF-OLEDs based on the Tp-DABNA emitter further demonstrate improved performance with an EQE max of 28.7 % and mitigated efficiency roll-offs.

关键词： Deep Blue OLEDs Hyperfluorescence Multi-Resonance TADF Triptycene

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Configuration-Induced Multichromism of Phenanthridine Derivatives: A Type of Versatile Fluorescent Probe for Microenvironmental Monitoring

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Angewandte Chemie 2023年第9期135卷

作者： Wei Huang Dr. Shiyu Feng Jie Liu Baoshuai Liang Ya Zhou Mengya Yu Jiayuan Liang Prof. Jiaguo Huang Prof. Xujie Lü Prof. Weiguo Huang State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences 155 Yangqiao West Road Fuzhou Fujian 350002 P. R. China Contribution: Data curation (lead) Formal analysis (lead) Investigation (lead) Methodology (lead) Validation (lead) Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China Fuzhou Fujian 350108 P. R. China University of Chinese Academy of Sciences 19 A Yuquan Road Beijing 100049 P. R. China Contribution: Data curation (lead) Formal analysis (lead) Funding acquisition (lead) Investigation (lead) Methodology (lead) Validation (lead) Visualization (lead) Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Methodology (equal) Software (equal) Validation (equal) Visualization (equal) Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Methodology (supporting) Validation (supporting) School of Pharmaceutical Sciences Sun Yat-sen University Guangzhou 510006 P. R. China Contribution: Data curation (supporting) Investigation (supporting) Methodology (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Methodology (supporting) Center for High Pressure Science and Technology Advanced Research (HPSTAR) Shanghai 201203 P. R. China Contribution: Conceptualization (lead) Funding acquisition (lead) Project administration (lead) Resources (lead) Supervision (lead) Validation (lead) Writing - original draft (lead) Writing - review & editing (lead)

Fluorescent probes are attractive in diagnosis and sensing. However, most reported fluorophores can only detect one or few analytes/parameters, notably limiting their applications. Here we have designed three phenanthridine-based fluorophores (i.e., B1 , F1 , and T1 with 1D, 2D, and 3D molecular configuration, respectively) capable of monitoring various microenvironments. In rigidifying media, all fluorophores show bathochromic emissions but with different wavelength and intensity changes. Under compression, F1 shows a bathochromic emission of over 163 nm, which results in organic fluorophore-based full-color piezochromism. Moreover, both B1 and F1 exhibit an aggregation-caused quenching (ACQ) behavior, while T1 is an aggregation-induced emission (AIE) fluorophore. Further, F1 and T1 selectively concentrate in cell nucleus, whereas B1 mainly stains the cytoplasm in live cell imaging. This work provides a general design strategy of versatile fluorophores for microenvironmental monitoring.

关键词： Bioimaging Configuration-Induced Multichromism Microenvironmental Monitoring Optical Sensing Phenanthridine Derivatives

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Cover Image, Volume 140, Issue 27

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Journal of Applied Polymer Science 2023年第27期140卷

作者： Cuong Hung Luu Dinh Tien Dung Nguyen Ching Yern Chee Tram Chau Nguyen Thi Dong Yen Pham Nguyen Dai Hai Nguyen Cuu Khoa Nguyen Contribution: Conceptualization (lead) Data curation (lead) Methodology (lead) Visualization (lead) Writing - original draft (lead) Contribution: Conceptualization (supporting) Formal analysis (lead) Resources (supporting) Validation (lead) Contribution: Methodology (supporting) Software (supporting) Validation (supporting) Contribution: Formal analysis (supporting) Methodology (supporting) Software (supporting) Contribution: Data curation (supporting) Funding acquisition (supporting) Resources (supporting) Validation (supporting) Contribution: Funding acquisition (supporting) Project administration (supporting) Supervision (supporting) Writing - review & editing (supporting) Contribution: Funding acquisition (lead) Project administration (lead) Writing - review & editing (lead)

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CREATE Resilience Through Science, Art, and Community Engagement

Community Science

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Community Science 2023年第3期2卷

作者： Kathryn A. Semmens Rachel H. Carr Keri Maxfield Jessica Sickler Nurture Nature Center Easton PA USA K. A. Semmens Contribution: Conceptualization Methodology Validation Formal analysis Resources Data curation Writing - original draft Writing - review & editing Supervision Project administration Funding acquisition Contribution: Conceptualization Methodology Writing - review & editing Supervision Project administration Contribution: Conceptualization Methodology Writing - review & editing Visualization J. Sickler Consulting Pittsburgh PA USA Contribution: Methodology Formal analysis Writing - review & editing

Resilience, specifically community resilience, has a range of definitions but several core elements, including social cohesion and collaboration. Importantly, community-driven goals and approaches tend to be more effective. The CREATE Resilience project centered on co-creating a community vision of resilience, specifically as it relates to natural hazards and climate change by focusing on a positive narrative. By engaging youth, artists, municipal officials and community members in a variety of activities, including surveys, story-gathering and photovoice exhibits, forums, artist-created murals, and ripple effect mapping (REM), the project increased knowledge of weather and climate, risks from local hazards, and strategies for mitigation, while leading the community in thinking about what resilience means. This article describes the project, its use of science, art, and community to co-create a vision of resilience for three communities, the components of engagement and their intent, and the evaluation of impact for participants. As determined through surveys and REM, the CREATE project was effective due to the mixture of art, science and community engagement, which provided a range of opportunities for personal connection and learning related to the science and priorities around hazards and mitigation, helping participants with meaning-making about local hazards and assets, and allowing for a sense of familiarity and interconnectedness. Creating a shared vision of resilience is an effort that engages, connects, and motivates a community around common values and goals, and the approaches implemented through the CREATE project may offer ideas other communities can adopt in efforts to improve resilience. Creating a shared vision of resilience is an effort that engages, connects, and mobilizes a community around common values and goals, and the approaches implemented through the CREATE project may offer ideas other communities can adopt in efforts to improve resilience

关键词： resilience hazards murals ripple effect mapping art science integration

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Quantitative Point of Care Tests for Timely Diagnosis of Early-Onset Preeclampsia with High Sensitivity and Specificity

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Angewandte Chemie 2023年第26期135卷

作者： Sahar Masoumeh Ghorbanpour Dr. Shihui Wen Prof. Tu'uhevaha J Kaitu'u-Lino Prof. Natalie J. Hannan Prof. Dayong Jin Assoc. Prof. Lana McClements School of Life Sciences & Institute for Biomedical Materials and Devices Faculty of Science University of Technology Sydney Sydney NSW 2007 Australia Contribution: Conceptualization (equal) Data curation (lead) Formal analysis (lead) Methodology (lead) Validation (lead) Visualization (lead) Writing - original draft (lead) Institute for Biomedical Materials and Devices School of Mathematical and Physical Sciences Faculty of Science University of Technology Sydney Sydney NSW 2007 Australia ARC Research Hub for Integrated Device for End-user Analysis at Low-levels (IDEAL) Faculty of Science University of Technology Sydney Sydney NSW 2007 Australia Department of Obstetrics & Gynaecology Mercy Hospital for Women The University of Melbourne Heidelberg Australia Mercy Perinatal Mercy Hospital for Women Heidelberg Australia Contribution: Data curation (supporting) Formal analysis (supporting) Resources (supporting) Writing - review & editing (supporting) Contribution: Conceptualization (lead) Funding acquisition (lead) Supervision (lead) Visualization (supporting) Writing - review & editing (supporting)

Preeclampsia is a heterogeneous and multiorgan cardiovascular disorder of pregnancy. Here, we report the development of a novel strip-based lateral flow assay (LFA) using lanthanide-doped upconversion nanoparticles conjugated to antibodies targeting two different biomarkers for detection of preeclampsia. We first measured circulating plasma FKBPL and CD44 protein concentrations from individuals with early-onset preeclampsia (EOPE), using ELISA. We confirmed that the CD44/FKBPL ratio is reduced in EOPE with a good diagnostic potential. Using our rapid LFA prototypes, we achieved an improved lower limit of detection: 10 pg ml −1 for FKBPL and 15 pg ml −1 for CD44, which is more than one order lower than the standard ELISA method. Using clinical samples, a cut-off value of 1.24 for CD44/FKBPL ratio provided positive predictive value of 100 % and the negative predictive value of 91 %. Our LFA shows promise as a rapid and highly sensitive point-of-care test for preeclampsia.

关键词： CD44 FKBPL Point of Care Testing Preeclampsia Upconversion Nanoparticles

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analysis of potential key ferroptosis genes in the pathogenesis of ankylosing spondylitis by bioinformatics

Medicine Advances

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Medicine Advances 2023年第3期1卷

作者： Guoxian He Zexin Chen Jiaxiao Li Lanhui Zhang Suling Liu Yang Cui Department of Rheumatology and Immunology Guangdong Provincial People's Hospital Guangdong Academy of Medical Sciences Guangzhou China Department of Rheumatology The People's Hospital of Gaoming District of Foshan City Foshan China Contribution: Conceptualization (lead) Data curation (equal) Methodology (lead) Resources (equal) Software (lead) Visualization (lead) Writing - review & editing (equal) Department of Rheumatology and Immunology South China Hospital of Shenzhen University Shenzhen China Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Methodology (equal) Resources (equal) Writing - original draft (equal) Southern Medical University Guangzhou China Contribution: Data curation (equal) Methodology (equal) Software (equal) Contribution: Formal analysis (equal) Investigation (equal) Software (equal) Contribution: Methodology (equal) Software (equal) Visualization (equal) Zexin Chen and Yang Cui. Contribution: Conceptualization (equal) Funding acquisition (equal) Project administration (equal) Writing - review & editing (equal)

Background Ankylosing spondylitis (AS) is a disabling chronic inflammatory disease. Mechanisms of ferroptosis in AS remain unclear. Using bioinformatics analysis, we aimed to identify key molecules involved in ferroptosis, provide potential therapeutic targets for AS, and further explore mechanisms of ferroptosis in AS. Methods GSE25101 was downloaded from the Gene Expression Omnibus and intersected with a ferroptosis gene dataset. The ferroptosis-relate differentially-expressed genes were further subjected to functional enrichment analysis, protein interaction network analysis, and gene-miRNA interaction network analysis, from which potential key ferroptosis genes in the pathogenesis of ankylosing spondylitis were screened. Results A total of 20 differentially expressed genes were screened, most of which are involved in phosphoinositide 3 kinase-Akt or mitogen-activated protein kinase (MAPK) signaling pathways or the endoplasmic reticulum stress response. The following target genes were identified through protein-protein interaction network analysis and screening of key modules constructed from genes associated with PI3K-Akt and MAPK signaling pathways: TP53, PTEN, TLR4, HSPB1, DDIT3, and XBP1. In addition, PI3K-Akt and MAPK signaling were associated with oxidative stress, which may play a role in AS pathological ossification related to ferroptosis. Only hsa-miR-205-5p was found to target at least two genes by gene-miRNA interaction network analysis. Conclusions Future therapeutic drug development may intervene by modulating MAPK or PI3K-Akt signaling pathways rather than directly affecting the interleukin 17 pathway. hsa-miR-205-5p may be a potential novel biomarker for AS.

关键词： ankylosing spondylitis bioinformatics ferroptosis miR-205-5p TLR4 TP53

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Cover Image, Volume 139, Issue 27

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Journal of Applied Polymer Science 2022年第27期139卷

作者： Ercan Aydoğmuş Mustafa Dağ Zehra Gülten Yalçın Hasan Arslanoğlu Contribution: Conceptualization (equal) Formal analysis (equal) Investigation (equal) Methodology (equal) Writing - original draft (equal) Writing - review & editing (equal) Contribution: Conceptualization (equal) Data curation (equal) Visualization (equal) Writing - original draft (equal) Writing - review & editing (equal) Contribution: Formal analysis (equal) Supervision (equal) Writing - original draft (equal) Writing - review & editing (equal) Contribution: Investigation (equal) Methodology (equal) Resources (equal) Validation (equal) Visualization (equal) Writing - original draft (equal) Writing - review & editing (equal)

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