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Radial Basis Function Neural Networks Based QSPR for the Prediction of log P

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Chinese Journal of Chemistry 2002年第8期20卷 722-730页

作者：姚小军刘满仓张晓昀张瑞生胡之德范波涛 Department of Chemistry Lanzhou University Lanzhou Gansu 730000 China Université Paris 7‐Denis Diderot ITODYS 1 Rue Guy de la Brosse 75005 Paris France

Quantitative structure property relationship (QSPR) method is used to study the correlation models between the structures of a set of diverse organic compounds and their log P . Molecular descriptors calculated from structure alone are used to describe the molecular structures. A subset of the calculated descriptors, selected using forward stepwise regression, is used in the QSPR models development. Multiple linear regression (MLR) and radial basis function neural networks (RBFNNs) are utilized to construct the linear and non linear correlation model, respectively. The optimal QSPR model developed is based on a 7 17 1 RBFNNs architecture using seven calculated molecular descriptors. The root mean square errors in predictions for the training, predicting and overall data sets are 0.284, 0.327 and 0.291 log P units, respectively.

关键词： radial basis function neural network QSPR molecular descriptor log P

The mechanisms of melanogenesis inhibition by glabridin:molecular docking,PKA/MITF and MAPK/MITF pathways

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Food Science and Human Wellness 2023年第1期12卷 212-222页

作者： Chunxing Pan Xiaoying Liu Yating Zheng Zejun Zhang Yongliang Li Biao Che Guangrong Liu Lanyue Zhang Changzhi Dong Haji Akber Aisa Zhiyun Du Zhengqiang Yuan School of Biomedical and Pharmaceutical Sciences Guangdong University of TechnologyGuangzhou 510006China Infinitus(China)Company Ltd. Guangzhou 510663China Foshan Allen Conney Biological Technology Co. Ltd.Foshan 528225China UniversitéParis Diderot Sorbonne Paris CitéITODYSUMR 7086 CNRSFrance The Key Laboratory of Plant Resources and Chemistry of Arid Zone Xinjiang Technical Institute of Physics and ChemistryChinese Academy of SciencesÜrümqi 830011China

Glabridin is the main ingredient of hydrophobic fraction in licorice extract and has been shown to have anti-melanogenesis activity in ***,the underlying mechanism(s)remain not completely *** aim of this study is thus to elucidate the possible mechanisms related to the melanogenesis suppression by glabridin in cultured B16 murine melanoma cells and in UVA radiation induced hyperpigmentation model of BALB/c mice as *** docking simulations revealed that between catalytic core residues and the *** treatment by glabridin significantly downregulated both transcriptional and/or protein expression of melanogenesis-related factors including melanocyte stimulating hormone receptor(MC1R),microphthalmia-associated transcription factor(MITF),tyrosinase(TYR),TYR-related protein-1(TRP-1)and TRP-2 in B16 *** PKA/MITF and MAPK/MITF signaling pathways were found to be involved in the suppression of melanogenesis by glabridin in B16 *** in vivo glabridin therapy significantly reduced hyperpigmentation,epidermal thickening,roughness and inflammation induced by frequent UVA exposure in mice skins,thus beneficial for skin *** data further look insights into the molecular mechanisms of melanogenesis suppression by glabridin,rationalizing the application of the natural compound for skin healthcare.

关键词： Glabridin Melanogenesis Molecular docking PKA/MITF pathway MAPK/MITF pathway

Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening

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Chinese Journal of Chemistry 2004年第8期22卷 882-887页

作者：陈海峰姚建华孙晶李强李丰范波涛袁身刚 Laboratory of Computer Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences Shanghai 200032 China itodys CNRS UMR 7086 Université Paris 7 1 rue Guy de la Brosse 75005 Paris France

The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD-SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible.

关键词： coronavirus 3CLpro molecular docking

Recent advances in electrochemiluminescence imaging analysis

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eScience 2022年第6期2卷 591-605页

作者： Chengda Meng Sara Knežević Fangxin Du Yiran Guan Frédéric Kanoufi Neso Sojic Guobao Xu State Key Laboratory of Electroanalytical Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunJilin 130022China University of Science and Technology of Chin1 HefeiAnhui 230026China University of Bordeaux Bordeaux INPCNRSUMR 5255Site ENSCBP33607 PessacFrance UniversitéParis Cité ITODYSCNRSF-75013 ParisFrance

Electrochemiluminescence(ECL)has been widely applied in imaging owing to features that distinguish it from other microscopic techniques and electrochemical methods,including its high signal-to-noise ratio,remarkable sensitivity,wide linear range,high spatiotemporal resolution,and near-zero background *** technology based on ECL has been used in the fields of immunosensing,pathological cell detection,and drug ***,its simple operation and ability to detect dynamic processes and catalytic sites strengthen its potential for research on material surfaces and interfaces,in vivo biological analysis,and cell *** the same time,the emergence of a variety of nanomaterials and new microscopic analysis equipment has further promoted the development of high-resolution ECL imaging *** paper introduces the development of ECL technology and the mechanisms of the main ECL *** then describes various forms of ECL imaging methods,and reviews research progress on ECL imaging technology in the fields of single-particle imaging,fingerprint structure analysis,and single-cell microscopic ***,the authors offer their views about the prospects for ECL imaging technology.

关键词： Electrochemiluminescence Imaging Single-entity electrochemiluminescence Single-molecule reaction Single cell

3D-QSAR Study on Apicidin Inhibit Histone Deacetylase

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Chinese Journal of Chemistry 2003年第12期21卷 1596-1607页

作者：陈海峰康九红李强曾宝珊姚小军范波涛袁身刚 Panay A. Doucet J.P. Key Laboratory of Computer Chemistry Shanghai Institute of Organic ChemistryChinese Academy of Sciences School of Life Science Lanzou University itodys CNRS UMR 7086Université Paris 71rue Guy de la Brosse

For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities,were constructed. The cross-validated q 2 value of CoMFA Model 1 is 0.624 and the noncross-validated r 2 value is 0.939. The cross-validated q 2 value of Model 2 for training set is 0.652 and the noncross-validated r 2 value is 0.963. The cross-validated q 2 value for Model 3 is 0.713,with noncross-validated r 2 value 0.947. The cross-validated q 2 value for Model 4 is 0.566 with noncross-validated r 2 value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC,because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could well interpret the relationship between inhibition activity and apicidin structure affording us important information for structure-based drug design.

关键词： histone deacetylase inhibitor CoMFA 3D-QSAR

Theobroma cacao improves bone growth by modulating defective ciliogenesis in a mouse model of achondroplasia

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Bone Research 2022年第1期10卷 137-149页

作者： Ludovic Martin Nabil Kaci Catherine Benoist-Lasselin Marine Mondoloni Suzanne Decaudaveine Valentin Estibals Maxence Cornille Léa Loisay Justine Flipo Benoît Demuynck Maria de la Luz Cádiz-Gurrea Florent Barbault Salvador Fernández-Arroyo Laurent Schibler Antonio Segura-Carretero Emilie Dambroise Laurence Legeai-Mallet Universitéde Paris Imagine InstituteLaboratory of Molecular and Physiopathological Bases of OsteochondrodysplasiaINSERM UMR 1163F‑75015ParisFrance Inovarion ParisFrance Department of Analytical Chemistry University of GranadaGranadaSpain Research and Development of Functional Food Centre(CIDAF) GranadaSpain Universitéde Paris ITODYSCNRSUMR 708615 rue J-A de BaïfParisFrance Biomedical Research Unit Medicine and Surgery DepartmentRovira i Virgili UniversityTarragonaSpain ALLICE Maison Nationale des EleveursParisFrance

A gain-of-function mutation in the fibroblast growth factor receptor 3 gene(FGFR3)results in achondroplasia(ACH),the most frequent form of *** activation of FGFR3 impairs bone formation and elongation and many signal transduction *** of new and relevant compounds targeting the FGFR3 signaling pathway is of broad importance for the treatment of ACH,and natural plant compounds are prime drug candidate ***,we found that the phenolic compound(-)-epicatechin,isolated from Theobroma cacao,effectively inhibited FGFR3’s downstream signaling *** analysis in an Fgfr3 mouse model showed that ciliary mRNA expression was modified and influenced significantly by the Indian hedgehog and PKA pathways.(-)-Epicatechin is able to rescue mRNA expression impairments that control both the structural organization of the primary cilium and ciliogenesis-related *** femurs isolated from a mouse model(Fgfr3^(Y367C/+))of ACH,we showed that(-)-epicatechin eliminated bone growth impairment during 6 days of ex vivo *** vivo,we confirmed that daily subcutaneous injections of(-)-epicatechin to Fgfr3^(Y367C/+) mice increased bone elongation and rescued the primary cilium defects observed in *** modification to the primary cilia promoted the typical columnar arrangement of flat proliferative chondrocytes and thus enhanced bone *** results of the present proof-of-principle study support(-)-epicatechin as a potential drug for the treatment of ACH.

关键词： inhibited arrangement eliminated

用人工神经网络方法对多环芳烃的致癌性进行分类

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分析化学 2000年第11期28卷 1336-1343页

作者：张海霞张瑞生刘满仓胡之德 B.T.Fan 1 rue Guy de la Brosse 75005 Paris France University Paris 7-Denis Diderot!itodys 兰州大学化学系!兰州730000

将自适应映射 (SOM)用于多环芳烃致癌性的分级。采用的输入参数为分子比表面积、代谢活性区及亲电活性区的中心碳原子离域能、分子中脱毒区总数。优化的网络参数包括网格数及网格形状、学习次数和学习率、邻居半径等。在最佳网络参数下 ... 详细信息

将自适应映射 (SOM)用于多环芳烃致癌性的分级。采用的输入参数为分子比表面积、代谢活性区及亲电活性区的中心碳原子离域能、分子中脱毒区总数。优化的网络参数包括网格数及网格形状、学习次数和学习率、邻居半径等。在最佳网络参数下 ,多环芳烃致癌性分类准确度大于 97%。

关键词：神经网络自适应映射多环芳烃致癌性

Electrochemical synthesis and the functionalization of few layer graphene in ionic liquid and redox ionic liquid

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Science China Chemistry 2018年第5期61卷 598-603页

作者： Maria Gómez-Mingot Amarnath Chellachamy Anbalagan Hyacinthe Randriamahazaka Jalal Ghilane Universite Paris Diderot Sorbonne Paris Cite ITODYS UMR 7086 CNRS SIELE group Paris 75013 France Laboratoire de Chimie des Processus Biologiques UMR 8229 CNRS University Pierre et Marie Curie College de France Paris 75231 France Chemistry Division Bhabha Atomic Research Centre Trombay Mumbai 400085 India

Electrochemical reductive exfoliation of graphite to few layered graphene(FLG) in presence of 1-ethyl-2,3-dimethyl imidazolium bis(trifluoromethylsulfonyl) imide ionic liquid and redox ionic liquid based ferrocene has been investigated. Thus, by applying a mild negative potential(-2.7 V vs. Fc/Fc^+) to carbon electrode in ionic liquid graphene flakes could be generated. The generated materials have been characterized by X-ray photoelectron spectroscopy, Raman spectroscopy, high resolution transmission electron microscopy and atomic force microscopy. XPS and Raman analysis show that the electrochemical reductive exfoliation provides the formation of FLG. The thickness of the resulting FLG was found to be ranged between 4 and1 nm. HR-TEM images reveal the formation of few graphene layers and in some cases single graphene layer was ***, this electrochemical route conduces to the formation of ionic liquid functionalized FLG. Finally, the reductive exfoliation was further investigated in the presence of redox ionic liquid. XPS and electrochemical measurements confirm the presence of ferrocene.

关键词：氧化还原作用电气化学液体离子拉曼光谱学电子显微镜合成高分辨率

Two-photon photopolymerization directly initiated by spiropyran photochromic molecules

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Light(Advanced Manufacturing) 2023年第1期4卷 12-22页

作者： Dandan Ge Jean Aubard Erell Bodinier Safi Jradi Stéphanie Lau-Truong Nordin Felidj Renaud Bachelot Anne-Laure Baudrion Light nanomaterialsnanotechnologies(L2n)LaboratoryCNRS EMR7004Universitéde Technologie de Troyes12 rue Marie Curie10004 Troyes CedexFrance UniversitéParis Cité CNRSITODYSF-75013 ParisFrance

Here,we report the ability of spiropyrans to initiate two-photon polymerization(TPP)for the first time in the *** comparison and synergies between the spiropyran photochromic molecule of interest,namely 6-nitro-BIPS,and well-known photoinitiators of radical photopolymerization have been *** spiropyran(SPy)molecule can initiate TPP in the presence of trifunctional acrylic monomers and create true 3D *** comparison with Irgacure 819,a well-known Type-I photoinitiator,shows that SPy has a comparable capability for *** addition,the combination of SPy with methyl diethanolamine increased the reactivity of both one-and two-photon *** the last section,we discuss which SPy isomer is the active photochromic species capable of generating radicals for initiating two-photon polymerization.

关键词： Spiropyran Direct laser writing Two-photon-photopolymerization Photochromism