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AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases

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Acta Pharmaceutica Sinica B 2021年第7期11卷 1931-1946页

作者： Qingqing Dai Yuhang Yan xiangli ning Gen Li Junlin Yu Ji Deng Lingling Yang Guo-Bo Li Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province Department of Medicinal ChemistryWest China School of PharmacySichuan UniversityChengdu 610041China College of Food and Bioengineering Xihua UniversityChengdu 610039China

We herein describe AncPhore,a versatile tool for drug discovery,which is characterized by pharmacophore feature analysis and anchor pharmacophore(i.e.,most important pharmacophore features)steered molecular fitting and virtual *** analyses of numerous protein-ligand complexes using AncPhore revealed that anchor pharmacophore features are biologically important,commonly associated with protein conservative characteristics,and have significant contributions to the binding *** evaluation of AncPhore showed that it had substantially improved prediction ability on different types of target proteins including metalloenzymes by considering the specific contributions and diversity of anchor pharmacophore *** demonstrate the practicability of AncPhore,we screened commercially available chemical compounds and discovered a set of structurally diverse inhibitors for clinically relevant metallo-β-lactamases(MBLs);of them,4 and 6 manifested potent inhibitory activity to VIM-2,NDM-1 and IMP-1 *** analyses of VIM-2:4 complex revealed the precise inhibition mode of 4 with VIM-2,highly consistent with the defined anchor pharmacophore ***,we also identified new hit compounds by using AncPhore for indoleamine/tryptophan 2,3-dioxygenases(IDO/TDO),another class of clinically relevant *** work reveals anchor pharmacophore as a valuable concept for target-centered drug discovery and illustrates the potential of AncPhore to efficiently identify new inhibitors for different types of protein targets.

关键词： Anchor pharmacophore Metalloenzyme Virtual screening Metallo-b-lactamase Indoleamine 2,3-dioxygenase Tryptophan 2,3-dioxygenase

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多层核-壳结构P(AM-co-MAA)/W/UF复合微球制备研究

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化学学报 2010年第1期68卷 19-26页

作者：宁向莉张颖吴华涛应用表面与胶体化学教育部重点实验室陕西师范大学化学与材料科学学院西安710062

以反相悬浮聚合技术合成的丙烯酰胺(acrylamide,AM)和甲基丙烯酸(methacrylic acid,MAA)共聚高分子微凝胶P(AM-co-MAA)为模板,通过离心沉积法将微米级钨粉沉积于高分子微凝胶表面,得到具有核-壳结构的P(AM-co-MAA)/W复合微球材料;再以P(... 详细信息

以反相悬浮聚合技术合成的丙烯酰胺(acrylamide,AM)和甲基丙烯酸(methacrylic acid,MAA)共聚高分子微凝胶P(AM-co-MAA)为模板,通过离心沉积法将微米级钨粉沉积于高分子微凝胶表面,得到具有核-壳结构的P(AM-co-MAA)/W复合微球材料;再以P(AM-co-MAA)/W复合微球为模板,通过控制甲醛和尿素的缩聚反应在模板与油/水相界面进行,制备得到了具有多层核-壳结构的高分子/钨/脲醛树脂[P(AM-co-MAA)/W/Urea-formaldehyde resin]复合微球材料.利用扫描电子显微镜(SEM)、红外(FT-IR)、X射线衍射(XRD)和热分析(TGA)等手段对复合微球进行了表征.实验结果表明,外壳层脲醛树脂的包覆量、复合微球的表面形貌可通过改变甲醛和尿素溶液的浓度、甲醛和尿素的物质的量之比等因素进行控制.复合微球的导电性测试结果表明,P(AM-co-MAA)/W复合微球表面壳层脲醛树脂包覆前后,其电导率由1.9×10-3降低为0.9×10-8S·m-1.该研究获得的三层核-壳复合微球材料其外层脲醛树脂的包覆较为完整、致密,其导电性接近于绝缘材料,为含钨复合微球作为电子元件的抗辐射涂层材料打下了基础.

关键词：高分子微凝胶钨粉脲醛树脂模板法核-壳结构

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多层核-壳结构复合微球材料制备研究进展

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化学通报 2009年第11期72卷 962-972页

作者：宁向莉张颖王伟应用表面与胶体化学教育部重点实验室陕西师范大学化学与材料科学学院西安710062

基于不同组分的核芯材料制备多层核-壳结构复合材料的独特优势在于可实现对复合材料的尺寸、形态及组成的有效调控,从而获得多类具有新颖结构和性能的多功能复合材料。根据常见核芯材料的组成类型,将核芯材料分为无机纳米颗粒(如磁性微... 详细信息

基于不同组分的核芯材料制备多层核-壳结构复合材料的独特优势在于可实现对复合材料的尺寸、形态及组成的有效调控,从而获得多类具有新颖结构和性能的多功能复合材料。根据常见核芯材料的组成类型,将核芯材料分为无机纳米颗粒(如磁性微粒、二氧化硅、纳米金属、半导体等)和聚合物微球(如聚苯乙烯和聚合物微凝胶)两类,并分别从多层核-壳复合微球材料的制备方法特点及其性能等方面进行分析和阐述。

关键词：核-壳结构复合材料无机纳米粒子聚合物微球

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Impacts of the annual cycle of background SST in the tropical Pacific on the phase and amplitude of ENSO

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Atmospheric and Oceanic Science Letters 2025年第1期18卷 12-17页

作者： Song Jiang Congwen Zhu ning Jiang State Key Laboratory of Severe Weather(LASW) Chinese Academy of Meteorological SciencesBeijingChina College of Earth and Planetary Sciences University of Chinese Academy of SciencesBeijingChina

The dominant annual cycle of sea surface temperature(SST)in the tropical Pacific exhibits an antisymmetric mode,which explains 83.4%total variance,and serves as a background of El Niño-Southern Oscillation(ENSO).However,there is no consensus yet on its anomalous impacts on the phase and amplitude of *** on data during 1982-2022,results show that anomalies of the antisymmetric mode can affect the evolution of ENSO on the interannual scale via Bjerknes feedback,in which the positive(negative)phase of the antisymmetric mode can strengthen El Niño(La Niña)in boreal winter via an earlier(delayed)seasonal cycle transition and larger(smaller)annual *** magnitude of the SST anomalies in the equatorial eastern Pacific can reach more than±0.3◦C,regulated by the changes in the antisymmetric mode based on random sensitivity *** reveal the spatial pattern of the annual cycle associated with the seasonal phase-locking of ENSO evolution and provide new insight into the impact of the annual cycle of background SST on ENSO,which possibly carries important implications for forecasting ENSO.

关键词： Annual cycle SST anomaly Antisymmetric mode ENSO

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靶向金属酶的金属结合药效基团研究进展

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药学进展 2020年第9期44卷 667-680页

作者：李根宁香丽李国菠四川大学华西药学院药物化学系四川成都610041

金属酶广泛存在于各种生物体,与人类疾病发生发展密切相关,是一大类重要的药物作用靶标。尽管已有若干靶向金属酶抑制剂批准用于临床,但大多数金属酶还缺乏特异性药物分子或尚未开发,靶向金属酶的创新药物研究仍然是目前重要研究领域之... 详细信息

金属酶广泛存在于各种生物体,与人类疾病发生发展密切相关,是一大类重要的药物作用靶标。尽管已有若干靶向金属酶抑制剂批准用于临床,但大多数金属酶还缺乏特异性药物分子或尚未开发,靶向金属酶的创新药物研究仍然是目前重要研究领域之一。鉴于金属酶活性位点含金属离子的特殊性,金属酶抑制剂通常包含与活性位点金属离子形成配位的金属结合药效基团(MBP)。通过对挖掘的MBP数据进行归类总结,列举部分经典与少见的MBP类型,并分析异羟肟酸类、巯基类、咪唑类、儿茶酚类和吡啶类MBP对金属酶的选择性和杂泛性,期望能为靶向金属酶的创新药物研究提供线索和借鉴。

关键词：金属酶金属结合药效基团杂泛性金属酶选择性金属酶药物关联信息

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A breakthrough of printable mesoscopic perovskite solar cells

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Science China Materials 2025年第1期 307-308页

作者： Zhiyi Yao Zhijun ning School of Physical Science and Technology Shanghai Tech University

High-performance solar cells based on low-cost wet coating methods are the much-anticipated technology for the next generation of photovoltaics. Perovskite solar cells (PSCs) provide a fascinating choice because their...

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The pivotal role of microglia in injury and the prognosis of subarachnoid hemorrhage

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Neural Regeneration Research 2025年第7期20卷 1829-1848页

作者： Wenjing ning Shi Lv Qian Wang Yuzhen Xu Department of Rehabilitation The Second Affiliated Hospital of Shandong First Medical UniversityTaianShandong ProvinceChina Department of Central Laboratory The Affiliated Taian City Central Hospital of Qingdao UniversityTaianShandong ProvinceChina

Subarachnoid hemorrhage leads to a series of pathological changes,including vascular spasm,cellular apoptosis,blood–brain barrier damage,cerebral edema,and white matter ***,which are the key immune cells in the central nervous system,maintain homeostasis in the neural environment,support neurons,mediate apoptosis,participate in immune regulation,and have neuroprotective *** evidence has shown that microglia play a pivotal role in the pathogenesis of subarachnoid hemorrhage and affect the process of injury and the prognosis of subarachnoid ***,microglia play certain neuroprotective roles in the recovery phase of subarachnoid *** approaches aimed at modulating microglia function are believed to attenuate subarachnoid hemorrhage *** provides new targets and ideas for the treatment of subarachnoid ***,an in-depth and comprehensive summary of the role of microglia after subarachnoid hemorrhage is still *** review describes the activation of microglia after subarachnoid hemorrhage and their roles in the pathological processes of vasospasm,neuroinflammation,neuronal apoptosis,blood–brain barrier disruption,cerebral edema,and cerebral white matter *** also discusses the neuroprotective roles of microglia during recovery from subarachnoid hemorrhage and therapeutic advances aimed at modulating microglial function after subarachnoid ***,microglia in subarachnoid hemorrhage are targeted with TLR inhibitors,nuclear factor-κB and STAT3 pathway inhibitors,glycine/tyrosine kinases,NLRP3 signaling pathway inhibitors,Gasdermin D inhibitors,vincristine receptorαreceptor agonists,ferroptosis inhibitors,genetic modification techniques,stem cell therapies,and traditional Chinese ***,most of these are still being evaluated at the laboratory *** clinical studies and data on subarachnoid hemorrhage are required to improve the treatment of subarachnoid hemor

关键词： apoptosis blood–brain barrier brain edema microglia neuroinflammation neuron neuroprotection subarachnoid hemorrhage vasoconstriction white matter injury

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紫外光固化氮磷/SiO_2有机-无机杂化膨胀阻燃涂层的制备及性能研究

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化工新型材料 2018年第1期46卷 82-85,88页

作者：宁相理梁红波董骏黄圣梅熊磊徐海涛南昌航空大学材料科学与工程学院南昌330063

采用溶胶-凝胶法制备SiO_2溶胶,并将其按不同比例添加到实验室自制的膨胀型光固化磷氮阻燃剂(PETA/MATPT/DAPMP)中制得紫外光固化有机-无机杂化膨胀阻燃涂层,并对其进行表征。研究结果表明:SiO_2溶胶添加量达到15%(wt,质量分数)时,紫外... 详细信息

采用溶胶-凝胶法制备SiO_2溶胶,并将其按不同比例添加到实验室自制的膨胀型光固化磷氮阻燃剂(PETA/MATPT/DAPMP)中制得紫外光固化有机-无机杂化膨胀阻燃涂层,并对其进行表征。研究结果表明:SiO_2溶胶添加量达到15%(wt,质量分数)时,紫外光固化有机-无机杂化膨胀阻燃涂层的膨胀行为基本保持不变,其单向膨胀度仍然能达到126倍,基材背火面的温度最低为338℃,对基材的保护作用显著改善,具有较好的阻燃性能。

关键词：紫外光固化有机-无机杂化膨胀阻燃

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Interconnections between diabetic corneal neuropathy and diabetic retinopathy:diagnostic and therapeutic implications

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Neural Regeneration Research 2025年第8期20卷 2169-2180页

作者： Mingyi Yu Faith Teo En ning Chang Liu Yu-Chi Liu Tissue Engineering and Stem Cell Group Singapore Eye Research InstituteSingapore Yong Loo Lin School of Medicine National University of SingaporeSingapore Department of Cornea and External Eye Disease Singapore National Eye CenterSingapore Ophthalmology and Visual Sciences Academic Clinical Program Duke-NUS Medical SchoolSingapore

Diabetic corneal neuropathy and diabetic retinopathy are ocular complications occurring in the context of diabetes *** corneal neuropathy refers to the progressive damage of corneal *** retinopathy has traditionally been considered as damage to the retinal ***,growing evidence suggests that diabetic retinopathy is a complex neurovascular disorder resulting from dysfunction of the neurovascular unit,which includes both the retinal vascular structures and neural *** retinopathy is one of the leading causes of blindness and is frequently screened for as part of diabetic ocular ***,diabetic corneal neuropathy is commonly overlooked and underdiagnosed,leading to severe ocular surface *** studies have found that these two conditions tend to occur together,and they share similarities in their pathogenesis pathways,being triggered by a status of chronic *** review aims to discuss the interconnection between diabetic corneal neuropathy and diabetic retinopathy,whether diabetic corneal neuropathy precedes diabetic retinopathy,as well as the relation between the stage of diabetic retinopathy and the severity of corneal *** also endeavor to explore the relevance of a corneal screening in diabetic eyes and the possibility of using corneal nerve measurements to monitor the progression of diabetic retinopathy.

关键词： cornea corneal nerves diabetes diabetic corneal neuropathy diabetic retinopathy retina

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Bioinspired Ultrasensitive Flexible Strain Sensors for Real-Time Wireless Detection of Liquid Leakage

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NANO-MICRO LETTERS 2025年第1期17卷 1-18页

作者： Zhou, Weilong Du, Yu Chen, Yingying Zhang, Congyuan ning, Xiaowei Xie, Heng Wu, Ting Hu, Jinlian Qu, Jinping Huazhong Univ Sci & Technol Sch Chem & Chem Engn Key Lab Mat Chem Energy Convers & Storage Minist EducHubei Key Lab Mat Chem & Serv Failure Wuhan 430074 Peoples R China Huazhong Univ Sci & Technol Hubei Engn Res Ctr Biomat & Med Protect Mat Sch Chem & Chem Engn Wuhan 430074 Peoples R China Wuhan Inst Technol Sch Mat Sci & Engn Wuhan 430205 Peoples R China City Univ Hong Kong Dept Biomed Engn Hong Kong 999077 Peoples R China

Micro-extrusion compression molding and surface modification were proposed for the mass fabrication of a superhydrophobic thermoplastic polyurethane sensor (TCGS).Inspired by scorpions, TCGS features Archimedean spiral crack arrays and micropores, achieving 218.13 sensitivity at 2% strain, a 4300% increase, and over 5000 usage cycles of *** robust superhydrophobicity of TCGS improves sensitivity and stability for detecting small-scale liquid leakage, allowing precise monitoring across various sizes and compositions while providing early warnings in various scenarios. Liquid leakage of pipeline networks not only results in considerable resource wastage but also leads to environmental pollution and ecological imbalance. In response to this global issue, a bioinspired superhydrophobic thermoplastic polyurethane/carbon nanotubes/graphene nanosheets flexible strain sensor (TCGS) has been developed using a combination of micro-extrusion compression molding and surface modification for real-time wireless detection of liquid leakage. The TCGS utilizes the synergistic effects of Archimedean spiral crack arrays and micropores, which are inspired by the remarkable sensory capabilities of scorpions. This design achieves a sensitivity of 218.13 at a strain of 2%, which is an increase of 4300%. Additionally, it demonstrates exceptional durability by withstanding over 5000 usage cycles. The robust superhydrophobicity of the TCGS significantly enhances sensitivity and stability in detecting small-scale liquid leakage, enabling precise monitoring of liquid leakage across a wide range of sizes, velocities, and compositions while issuing prompt alerts. This provides critical early warnings for both industrial pipelines and potential liquid leakage scenarios in everyday life. The development and utilization of bioinspired ultrasensitive flexible strain sensors offer an innovative and effective solution for the early wireless detection of liquid leakage.

关键词： Thermoplastic polyurethane Bioinspired Cracks Liquid leakage Flexible strain sensor

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