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Deep simulated annealing for the discovery of novel dental anesthetics with local anesthesia and anti-inflammatory properties

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Acta Pharmaceutica Sinica B 2024年第7期14卷 3086-3109页

作者： Yihang Hao Haofan Wang Xianggen liu Wenrui Gai Shilong Hu Wencheng liu Zhuang Miao Yu Gan Xianghua Yu Rongjia Shi Yongzhen Tan Ting Kang Ao Hai Yi Zhao Yihang Fu Yaling Tang Ling {2. Jin liu Xinhua Liang Bowen Ke State Key Laboratory of Oral Diseases and National Clinical Research Center for Oral Diseases West China Hospital of StomatologySichuan UniversityChengdu 610041China College of Computer science Sichuan UniversityChengdu 610065China department of Anesthesiology Laboratory of Anesthesia and Critical Care MedicineNational-Local Joint Engineering Research Centre of Translational Medicine of AnesthesiologyFrontiers Science Center for Disease-Related Molecular NetworkWest China HospitalSichuan UniversityChengdu 610041China

Multifunctional therapeutics have emerged as a solution to the constraints imposed by drugs with singular or insufficient therapeutic *** primary challenge is to integrate diverse pharmacophores within a single-molecule *** address this,we introduced DeepSA,a novel edit-based generative framework that utilizes deep simulated annealing for the modification of articaine,a wellknown local *** integrates deep neural networks into metaheuristics,effectively constraining molecular space during compound *** framework employs a sophisticated objective function that accounts for scaffold preservation,anti-inflammatory properties,and covalent *** a sequence of local editing to navigate the molecular space,DeepSA successfully identified AT-17,a derivative exhibiting potent analgesic properties and significant anti-inflammatory activity in various animal *** insights into AT-17 revealed its dual mode of action:selective inhibition of NaV1.7 and 1.8 channels,contributing to its prolonged local anesthetic effects,and suppression of inflammatory mediators via modulation of the NLRP3 inflammasome *** findings not only highlight the efficacy of AT-17 as a multifunctional drug candidate but also highlight the potential of DeepSA in facilitating AI-enhanced drug discovery,particularly within stringent chemical constraints.

关键词： Multifunctional drugs Deep simulated annealing Molecule generation Articaine derivatives AI-enhanced drug discovery

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Pien Tze Huang Inhibits Migration and Invasion of Hepatocellular Carcinoma Cells by Repressing PDGFRB/YAP/CCN2.Axis Activity

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Chinese Journal of Integrative Medicine 2024年第2期30卷 115-124页

作者： LUO Zhi-yi TIAN Qi CHENG Niang-mei liu Wen-han YANG ye CHEN Wei ZHANG Xiang-zhi ZHENG Xiao-yuan CHEN Ming-sheng ZHUANG Qiu-yu ZHAO Bi-xing liu Cong-sheng liu Xiao-long LI Qin WANG Ying-chao The United Innovation of Mengchao Hepatobiliary technology Key Laboratory of Fujian Province Mengchao Hepatobiliary Hospital of Fujian Medical UniversityFuzhou(350025)China Fujian Pien Tze Huang Enterprise Key Laboratory of Natural Medicine Research and Development Zhangzhou Pien Tze Huang Pharmaceutical Co.Ltd.ZhangzhouFujian Province(363099)China College of Biological science and engineering and Mengchao Med-X Center Fuzhou UniversityFuzhou(350116)China department of Internal Medicine Mengchao Hepatobiliary Hospital of Fujian Medical UniversityFuzhou(350025)China

Objective:To investigate the effects of Pien Tze Huang(PZH) on the migration and invasion of HCC cells and underlying molecular ***:Cell counting kit-8(CCK-8) was applied to evaluate the cell viabilities of SMMC-772.,SK-Hep-1,C3A and HL-7702.6 × 10^(3)cells/well) co-incubated with different concentrations of PZH(0,0.2.0.4,0.6,0.8 mg/mL) for 2. ***,wound healing assay,CCK-8and Annexin V-FITC/PI staining were conducted to investigate the effects of PZH on the migration,invasion,proliferation and apoptosis of SK-Hep-1 and SMMC-772. cells(650 μg/mL for SK-Hep-1 cells and 330 μg/mL for SMMC-772. cells),*** vivo,lung metastasis mouse model constructed by tail vein injection of HCC cells was used for evaluating the anti-metastasis function of ***-Hep-1 cells(10^(6)cells/2.0 μL per mice) were injected into B-NDG mice via tail *** 8 mice were randomly divided into PZH and control groups,4 mice in each *** 2.d inoculation,mice in the PZH group were administered with PZH(2.0 mg/kg,daily) and mice in the control group received only vehicle(PBS) from the 2.d day after xenograft to day *** analysis based on RNA-seq was subsequently used for deciphering anti-tumor mechanism of *** real-time polymerase chain reaction(qRT-PCR) and Western blot were applied to verify RNA-seq *** reporter assay was performed to examine the transcriptional activity of yes-associated protein(YAP).Results:PZH treatment significantly inhibited the migration,invasion,proliferation and promoted the apoptosis of HCC cells in vitro and in vivo(P2.,N-cadherin,vimentin and matrix metallopeptidase 2.MMP2.P<0.01).Meanwhile,the phosphorylatio

关键词： PienTzeHuang hepatocellular carcinoma RNA-seq Hippo yes-associated protein

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Dear-DIA^(XMBD): Deep Autoencoder Enables Deconvolution of Data-Independent Acquisition Proteomics

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Research 2024年第1期6卷 707-720页

作者： Qingzu He Chuan-Qi Zhong Xiang Li Huan Guo Yiming Li Mingxuan Gao Rongshan Yu Xianming liu Fangfei Zhang Donghui Guo Fangfu ye Tiannan Guo Jianwei Shuai Jiahuai Han department of Physics and Fujian Provincial Key Laboratory for Soft Functional Materials ResearchXiamen UniversityXiamen 361005China Oujiang Laboratory(Zhejiang Lab for Regenerative Medicine Vision and Brain Health)and Wenzhou InstituteUniversity of Chinese Academy of SciencesWenzhouZhejiang 325001China School of Life sciences Xiamen UniversityXiamen 361102China State Key Laboratory of Cellular Stress Biology Innovation Center for Cell Signaling NetworkXiamen 361102China department of Computer science Xiamen UniversityXiamen 361005China National Institute for Data science in Health and Medicine School of MedicineXiamen UniversityXiamen 361102China Bruker(Beijing)Scientific technology Co.Ltd. BeijingChina Westlake Laboratory of Life sciences and Biomedicine Key Laboratory of Structural Biology of Zhejiang ProvinceSchool of Life SciencesWestlake University18 Shilongshan RoadHangzhou 310024China Institute of Basic Medical sciences Westlake Institute for Advanced Study18 Shilongshan RoadHangzhou 310024China Westlake Omics Ltd. Yunmeng Road 1HangzhouChina department of Electronic engineering Xiamen UniversityXiamen 361005China

Data-independent acquisition(DIA)technology for protein identification from mass spectrometry and related algorithms is developing *** spectrum-centric analysis of DIA data without the use of spectra library from data-dependent acquisition data represents a promising *** this paper,we proposed an untargeted analysis method,Dear-DIA^(XMBD),for direct analysis of DIA ***-DIA^(XMBD) first integrates the deep variational autoencoder and triplet loss to learn the representations of the extracted fragment ion chromatograms,then uses the k-means clustering algorithm to aggregate fragments with similar representations into the same classes,and finally establishes the inverted index tables to determine the precursors of fragment clusters between precursors and peptides and between fragments and *** show that Dear-DIA^(XMBD) performs superiorly with the highly complicated DIA data of different species obtained by different instrument platforms.

关键词： Deep Auto Independent

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polymer ionogels and their application in flexible ionic devices

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SmartMat 2024年第2期5卷 4-42页

作者： Jinqiao Wen Lei Zhou Tengling ye department of Applied Chemistry School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbinChina State Key Laboratory of Luminescent Materials and Devices South China University of TechnologyGuangzhouChina

polymer ionogel(PIG)is a new type of flexible,stretchable,and ion-conductive material,which generally consists of two components(polymer matrix materials and ionic liquids/deep eutectic solvents).More and more attention has been received owing to its excellent properties,such as nonvolatility,good ionic conductivity,excellent thermal stability,high electrochemical stability,and *** this review,the latest research and developments of PIGs are comprehensively reviewed according to different polymer ***,the development of novel structural designs,preparation methods,basic properties,and their advantages are respectively ***,the typical applications of PIGs in flexible ionic skin,flexible electrochromic devices,flexible actuators,and flexible power supplies are *** novel working mechanism,device structure design strategies,and the unique functions of the PIG-based flexible ionic devices are briefly ***,the perspectives on the current challenges and future directions of PIGs and their application are discussed.

关键词： electrochromism device flexible ionic devices flexible ionic skin ionic liquid ionogel

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Effect of pH Values on Photocatalytic Properties of Bi_2.O_6 Synthesized by Hydrothermal Method

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Journal of Wuhan university of technology(Materials {2.) 2009年第4期24卷 533-536页

作者：高春梅王智宇 State Key Laboratory of Silicon Materials Department of Materials Science and EngineeringZhejiang University

Highly crystalline orthorhombic Bi2.O6 powders were hydrothermally synthesized from aqueous solutions of Na2.O4 · 2.2. and Bi （NO3）3 · 5H2. over a wide range of pH. The effect of pH on morphologies, sizes and properties of the Bi2.O6 crystals was investigated. The band gaps of the as-prepared Bi2.O6 were determined from the onset of the absorption edge of UV-vis diffuse reflectance spectra. The methyl orange photodegradation was employed as a probe reaction to test the photocatalytic activity of the as-prepared samples under visible light irradiation. The photocatalytic activities of methyl orange degradation under visible light irradiation are strongly dependent on the pH used in the synthesis. The highest efficiency is observed at pH=7.

关键词： Bi2.O6 hydrothermal synthesis photocatalytic visible light irradiation

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Rheokinetics of the Radical Reaction of Melted POE in Flow Fields

Rheokinetics of the Radical Reaction of Melted POE in Flow F...

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4th East-Asian polymer Conference

作者： ZHOU Chixing liu Jianye YU Wei {2. of polymer science & engineering Shanghai Jiaotong university Shanghai 2.02.0 china

＜正＞Ethylene-α-Octene copolymers （POE） produced by constrained geometry catalyst technology from Dupont ＆ Dow are a new family of polyolefins which have a homogeneous comonomer distribution, a narrow molecular-weight distribution and a controlled level of chain branching. The modification of POE initiated by dicumyl peroxide （DCP） was studied at elevated temperature in both oscillatory and transient shear flow fields. In oscillatory shear flow, the dynamic elastic modulus evolution was monitored within linear viscoelastic regime

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DYNAMIC BEHAVIORAL MODELING FOR STRONGLY NONLINEAR DOHERTY PAS USING REAL-VALUED TIME-DELAY RECURRENT RBF MODEL

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Journal of Electronics(china) 2012年第Z1期 39-45页

作者： Hui Ming liu Taijun ye Yan Zhang Haili* Shen Dongya** Li Liang ({2. of Information science and engineering, Ningbo university, Ningbo 3152.1, china) *(Zhejiang College of Textile & Fashion, Ningbo 3152.1, china) **({2. of Information science and engineering, Yunnan university, Kunming 650091, china)

This paper proposes a Real-Valued Time-Delay Recurrent Radial Basis Function (RVTDRRBF) model suitable for dynamic modeling of the strongly nonlinear behaviors of the Doherty Power Amplifiers (DPAs). This model has four Tapped Delay Lines (TDLs), which account for the memory effect of the DPA. The structure of the RVTDRRBF model is simpler than the traditional FeedForward Neural Networks (FFNNs) model. Weights and centers of the proposed model can be resolved by the Orthogonal Least Square (OLS) and Singular Value De-composition (SVD) algorithm. A three-carrier Wideband Code Division Multiple Access (WCDMA) signal is taken as the test signal. The simulation results in frequency-domain and time-domain for a DPA with 51 dBm output illustrate a good agreement between the RVTDRRBF model and measurement data. Moreover, comparing the Normalized Mean Square Error (NMSE) of RVTDRRBF model, memory polynomial model and RVTDRBF model, it can be noticed that the proposed RVTDRRBF model is more accurate than the RVTDRBF model and the memory polynomial model in modeling the strong dynamic nonlinearity of the DPAs.

关键词： Radial Basis Function (RBF) Power Amplifiers (PAs) Memory polynomial Doherty

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NONLINEAR CHARACTERIZATION OF CONCURRENT DUAL-BAND RF POWER AMPLIFIERS

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Journal of Electronics(china) 2012年第Z2期 215-221页

In this paper, the synchronous concurrent dual-band RF signal is used to drive the RF Power Amplifier (PA). The nonlinear characterization of a concurrent dual-band RF PA is discussed while two band signals in the dual-band are modulated by CDMA2.00 and WCDMA signals. When the two band signals in the dual-band of the PA are modulated with the same signals, it is found that the nonlinearity of the PA can be expressed by any of the two corresponding baseband data. On the other hand, when the two band signals in the dual-band of the PA are modulated with two different signals, the PA nonlinearity cannot be characterized by any of the two corresponding baseband data. In this case, its nonlinearity has to be denoted by a composite signals consisting of the two baseband signals. Consequently, the requirements for the speed of the A/D converter can be largely reduced. The experimental results with CDMA2.00 and WCDMA signals demonstrate the speed of the A/D converter required is only 30 M Sample Per Second (SaPS), but it will be at least 70 M SaPS for the conventional method.

关键词： Concurrent dual-band Power Amplifier (PA) Nonlinear characterization Digital base-band Pre-Distortion (DPD)

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A State-Migration Particle Swarm Optimizer for Adaptive Latent Factor Analysis of High-Dimensional and Incomplete Data

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IEEE/CAA Journal of Automatica Sinica 2024年第11期11卷 2220-2235页

作者： Jiufang Chen Kechen liu Xin Luo ye Yuan Khaled Sedraoui Yusuf Al-Turki MengChu Zhou IEEE the College of Computer science and technology Chongqing University of Posts and Telecommunications the department of Computer science Columbia University the College of Computer and Information science Southwest University the department of Electrical and Computer engineering Faculty of Engineering and also with K.A.CARE Energy Research and Innovation Center King Abdulaziz University the Center of Research Excellence in Renewable Energy and Power Systems the Department of Electrical and Computer Engineering Faculty of Engineering and also with K.A.CARE Energy Research and Innovation Center King Abdulaziz University the department of Electrical and Computer engineering New Jersey Institute of Technology

High-dimensional and incomplete(HDI) matrices are primarily generated in all kinds of big-data-related practical applications. A latent factor analysis(LFA) model is capable of conducting efficient representation learning to an HDI matrix,whose hyper-parameter adaptation can be implemented through a particle swarm optimizer(PSO) to meet scalable ***, conventional PSO is limited by its premature issues,which leads to the accuracy loss of a resultant LFA model. To address this thorny issue, this study merges the information of each particle's state migration into its evolution process following the principle of a generalized momentum method for improving its search ability, thereby building a state-migration particle swarm optimizer(SPSO), whose theoretical convergence is rigorously proved in this study. It is then incorporated into an LFA model for implementing efficient hyper-parameter adaptation without accuracy loss. Experiments on six HDI matrices indicate that an SPSO-incorporated LFA model outperforms state-of-the-art LFA models in terms of prediction accuracy for missing data of an HDI matrix with competitive computational ***, SPSO's use ensures efficient and reliable hyper-parameter adaptation in an LFA model, thus ensuring practicality and accurate representation learning for HDI matrices.

关键词： Data science generalized momentum high-dimensional and incomplete (HDI) data hyper-parameter adaptation latent factor analysis (LFA) particle swarm optimization (PSO)

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Experimental and Theoretical Research or DFWM Tunable Narrow Optical Bandpass Filter

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Chinese Journal of Lasers 1997年第3期 66-70页

作者： ZHANG Xueming ye Jiaxiong(department of Optoelectronic {2., Huazhong university of science & technology, Wuhan 430074, china)LIN Guangyou(department of Credit, Wuhan Branch, Bank of china, 430074)

ＥｘｐｅｒｉｍｅｎｔａｌａｎｄＴｈｅｏｒｅｔｉｃａｌＲｅｓｅａｒｃｈｏｒＤＦＷＭＴｕｎａｂｌｅＮａｒｏｗＯｐｔｉｃａｌＢａｎｄｐａｓＦｉｌｔｅｒＺＨＡＮＧＸｕｅｍｉｎｇＹＥＪｉａｘｉｏｎｇ（ＤｅｐａｒｔｍｅｎｔｏｆＯ... 详细信息

ＥｘｐｅｒｉｍｅｎｔａｌａｎｄＴｈｅｏｒｅｔｉｃａｌＲｅｓｅａｒｃｈｏｒＤＦＷＭＴｕｎａｂｌｅＮａｒｏｗＯｐｔｉｃａｌＢａｎｄｐａｓＦｉｌｔｅｒＺＨＡＮＧＸｕｅｍｉｎｇＹＥＪｉａｘｉｏｎｇ（ＤｅｐａｒｔｍｅｎｔｏｆＯｐｔｏｅｌｅｃｔｒｏｎｉｃＥｎｇｉ...

关键词： four-wave mixing narrow bandwidth filter phase conjugation photorefractive polymer

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