计算机辅助药物设计用于化妆品植物源功效原料筛选的建议
|
摘要
对计算机辅助药物设计技术应用于化妆品植物来源功效物质筛选和预测进行综述,论述其应用于预测药用植物所含成分在皮肤相关生物学途径中靶蛋白的结合关系,以及整体评价药用植物在皮肤生理学上的作用。提出构建完整、高效、便捷的原料研发模式的建议,并对其进行展望。
The application of computer-aided drug design technology in the screening and prediction of functional substances in cosmetic plant materials was reviewed, its application in predicting the binding relationship of target proteins in skin-related biological pathways of medicinal plants, and the overall evaluation of the role of medicinal plants in skin physiology were discussed. Suggestions for constructing a complete, efficient and convenient raw material research and development model are proposed and prospected.
The application of computer-aided drug design technology in the screening and prediction of functional substances in cosmetic plant materials was reviewed, its application in predicting the binding relationship of target proteins in skin-related biological pathways of medicinal plants, and the overall evaluation of the role of medicinal plants in skin physiology were discussed. Suggestions for constructing a complete, efficient and convenient raw material research and development model are proposed and prospected.
引文
[1]Forward Industrial Research Institute.Report of market demand forecast and investment strategy planning on China cosmetics industry(2018-2023)[EB/OL].[2019-01-20].https://www.qianzhan.com/analyst/detail/220/181018-3eb06362.html.
[2]Liu Jingtao,Liu Yingxue.Principle and application of computer aided drug design[J].Science and Technology Innovation and Application,2016(33):52.
[3]Yi F,Sun L,Xu L,et al.In silicoapproach for anti-thrombosis drug discovery:P2Y1R structure-based TCMs screening[J].Frontiers in Pharmacology,2016(7):531.
[4]Song Yunlong,Lu Beibei,Zhang Wannian.Methodology and application research of computer-aided drug design based on structure[J].Pharmacy Progress,2002,26(6):359-364.
[5]Zhao Limei,Tan Ninghua.Overview of the physical composition and database construction of natural products in foreign countries[J].Chinese Journal of Traditional Chinese Medicine,2015,40(1):29-35.
[6]Kim S K,Nam S J,Jang H,et al.A database of medicinal materials and chemical compounds in Northeast Asian traditional medicine[J].BMC Complementary and Alternative Medicine,2015,15:218.
[7]Fang X,Shao L,Zhang H,et al.A comprehensive herbal medicine information system for cancer[J].Journal of Medicinal Chemistry,2005,48(5):1481-1488.
[8]Chen L,Zhang Y H,Zheng M,et al.Identification of compoundprotein interactions through the analysis of gene ontology,kegg enrichment for proteins and molecular fragments of compounds[J].Molecular Genetics&Genomics,2016,291(6):2065-2079.
[9]Loub W D,Farnsworth N R,Soejarto D D,et al.Computer handling of natural product research data[J].J Chem Inf Comput Sci,1985,25(2):99-103.
[10]Chen Y C.The worlds largest traditional Chinese medicine database for drug screening in silico[J].Plos One,2011(6):e15939.
[11]Xue R,Fang Z,Zhang M,et al.Traditional Chinese medicine integrative database for herb molecular mechanism analysis[J].Nucleic Acids Research,2013,41(D1):D1089-D1095.
[12]Ru J,Li P,Wang J,et al.A database of systems pharmacology for drug discovery from herbal medicines[J].Journal of Cheminformatics,2014,6(1):13-18.
[13]Irwin J J,Sterling T,Mysinger M M,et al.A free tool to discover chemistry for biology[J].Journal of Chemical Information&Modeling,2012,52(7):1757-1768.
[14]Sougrat R,Morand M,Gondran C,et al.Functional expression of AQP3 in human skin epidermis and reconstructed epidermis[J].Journal of Investigative Dermatology,2002,118(4):678-685.
[15]Okamura K,Ohe R,Abe Y,et al.Immunohistopathological analysis of frizzled-4-positive immature melanocytes from hair follicles of patients with rhododenol-induced leukoderma[J].Journal of Dermatological Science,2015,80(2):156-158.
[16]Carnevale V,Rohacs T.TRPV1:A target for rational drug design[J].Pharmaceuticals,2016,9(3):52-71.
[17]Jorgensen C,Furini S,Domene C.Energetics of ion permeation in an open-activated TRPV1 channel[J].Biophysical Journal,2016,111(6):1214-1222.
[18]Zhang J,Zhou Z,Zhang N,et al.Establishment of preliminary regulatory network of TRPV1 and related cytokines[J].Saudi Journal of Biological Sciences,2017,24(3):582.
[19]Forsby A,Norman K G,Andaloussi-Lilja J E,et al.Using novel in vitro nociocular assay based on TRPV1 channel activation for prediction of eye sting potential of baby shampoos[J].Toxicological Sciences,2012,129(129):325-331.
[20]Gao Y,Cao E,Julius D,et al.TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action[J].Nature,2016,534(7607):347-351.
[21]Yi F,Tan X L,Yan X,et al.In silico profiling for secondary metabolites from Lepidium meyenii(maca)by the pharmacophore and ligand-shape-based joint approach[J].Chinese Medicine,2016,11(1):42-58.
[22]Cosconati S,Forli S,Perryman A L,et al.Virtual screening with autodock:theory and practice[J].Expert Opinion on Drug Discovery,2010,5(6):597-607.
[23]William J A,Trent E B,Sudipto M,et al.Impact of new features and current docking performance[J].Journal of Computational Chemistry,2015,36(15):1132-1156.
[24]Hart T N,Ness S R,Read R J.Critical evaluation of the research docking program for the CASP2 challenge[J].Proteins-structure Function&Bioinformatics,2010,29(S1):205-209.
[25]Sullivan D C,Martin E J.Exploiting structure-activity relationships in docking[J].Journal of Chemical Information and Modeling,2008,48(4):817-830.
[26]Zsoldos Z,Reid D,Simon A,et al.A new fast,exhaustive flexible ligand docking system[J].Journal of Molecular Graphics&Modelling,2008,26(1):198-212.
[27]Friesner R A,Banks J L,Murphy R B,et al.A new approach for rapid,accurate docking and scoring.1.method and assessment of docking accuracy[J].Journal of Medicinal Chemistry,2004,47(7):1739-1749.
[28]Jones G,Willett P,Glen R C,et al.Development and validation of a genetic algorithm for flexible docking[J].Journal of Molecular Biology,1997,267(3):727-748.
[29]Babu M A,Shakya N,Prathipati P,et al.Development of 3D-QSARmodels for 5-lipoxygenase antagonists:chalcones[J].Bioorg Med Chem,2002,10(12):4035-4041.
[30]Liu G Y,Ju X L,Cheng J,et al.3D-QSAR studies of insecticidal anthranilic diamides as ryanodine receptor activators using CoMFA,Co MSIA and DISCOtech[J].Chemosphere,2010,78(3):300-306.
[31]Patel Y,Gillet V J,Bravi G,et al.A comparison of the pharmacophore identification programs:catalyst,discoISCO and gasp[J].J Comput Aided Mol Des,2002,16(8/9):653-681.
[32]Lemmen C,Lengauer T,Klebe G.A method for fast flexible ligand superposition[J].Journal of Medicinal Chemistry,1998,41(23):4502-4520.
[2]Liu Jingtao,Liu Yingxue.Principle and application of computer aided drug design[J].Science and Technology Innovation and Application,2016(33):52.
[3]Yi F,Sun L,Xu L,et al.In silicoapproach for anti-thrombosis drug discovery:P2Y1R structure-based TCMs screening[J].Frontiers in Pharmacology,2016(7):531.
[4]Song Yunlong,Lu Beibei,Zhang Wannian.Methodology and application research of computer-aided drug design based on structure[J].Pharmacy Progress,2002,26(6):359-364.
[5]Zhao Limei,Tan Ninghua.Overview of the physical composition and database construction of natural products in foreign countries[J].Chinese Journal of Traditional Chinese Medicine,2015,40(1):29-35.
[6]Kim S K,Nam S J,Jang H,et al.A database of medicinal materials and chemical compounds in Northeast Asian traditional medicine[J].BMC Complementary and Alternative Medicine,2015,15:218.
[7]Fang X,Shao L,Zhang H,et al.A comprehensive herbal medicine information system for cancer[J].Journal of Medicinal Chemistry,2005,48(5):1481-1488.
[8]Chen L,Zhang Y H,Zheng M,et al.Identification of compoundprotein interactions through the analysis of gene ontology,kegg enrichment for proteins and molecular fragments of compounds[J].Molecular Genetics&Genomics,2016,291(6):2065-2079.
[9]Loub W D,Farnsworth N R,Soejarto D D,et al.Computer handling of natural product research data[J].J Chem Inf Comput Sci,1985,25(2):99-103.
[10]Chen Y C.The worlds largest traditional Chinese medicine database for drug screening in silico[J].Plos One,2011(6):e15939.
[11]Xue R,Fang Z,Zhang M,et al.Traditional Chinese medicine integrative database for herb molecular mechanism analysis[J].Nucleic Acids Research,2013,41(D1):D1089-D1095.
[12]Ru J,Li P,Wang J,et al.A database of systems pharmacology for drug discovery from herbal medicines[J].Journal of Cheminformatics,2014,6(1):13-18.
[13]Irwin J J,Sterling T,Mysinger M M,et al.A free tool to discover chemistry for biology[J].Journal of Chemical Information&Modeling,2012,52(7):1757-1768.
[14]Sougrat R,Morand M,Gondran C,et al.Functional expression of AQP3 in human skin epidermis and reconstructed epidermis[J].Journal of Investigative Dermatology,2002,118(4):678-685.
[15]Okamura K,Ohe R,Abe Y,et al.Immunohistopathological analysis of frizzled-4-positive immature melanocytes from hair follicles of patients with rhododenol-induced leukoderma[J].Journal of Dermatological Science,2015,80(2):156-158.
[16]Carnevale V,Rohacs T.TRPV1:A target for rational drug design[J].Pharmaceuticals,2016,9(3):52-71.
[17]Jorgensen C,Furini S,Domene C.Energetics of ion permeation in an open-activated TRPV1 channel[J].Biophysical Journal,2016,111(6):1214-1222.
[18]Zhang J,Zhou Z,Zhang N,et al.Establishment of preliminary regulatory network of TRPV1 and related cytokines[J].Saudi Journal of Biological Sciences,2017,24(3):582.
[19]Forsby A,Norman K G,Andaloussi-Lilja J E,et al.Using novel in vitro nociocular assay based on TRPV1 channel activation for prediction of eye sting potential of baby shampoos[J].Toxicological Sciences,2012,129(129):325-331.
[20]Gao Y,Cao E,Julius D,et al.TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action[J].Nature,2016,534(7607):347-351.
[21]Yi F,Tan X L,Yan X,et al.In silico profiling for secondary metabolites from Lepidium meyenii(maca)by the pharmacophore and ligand-shape-based joint approach[J].Chinese Medicine,2016,11(1):42-58.
[22]Cosconati S,Forli S,Perryman A L,et al.Virtual screening with autodock:theory and practice[J].Expert Opinion on Drug Discovery,2010,5(6):597-607.
[23]William J A,Trent E B,Sudipto M,et al.Impact of new features and current docking performance[J].Journal of Computational Chemistry,2015,36(15):1132-1156.
[24]Hart T N,Ness S R,Read R J.Critical evaluation of the research docking program for the CASP2 challenge[J].Proteins-structure Function&Bioinformatics,2010,29(S1):205-209.
[25]Sullivan D C,Martin E J.Exploiting structure-activity relationships in docking[J].Journal of Chemical Information and Modeling,2008,48(4):817-830.
[26]Zsoldos Z,Reid D,Simon A,et al.A new fast,exhaustive flexible ligand docking system[J].Journal of Molecular Graphics&Modelling,2008,26(1):198-212.
[27]Friesner R A,Banks J L,Murphy R B,et al.A new approach for rapid,accurate docking and scoring.1.method and assessment of docking accuracy[J].Journal of Medicinal Chemistry,2004,47(7):1739-1749.
[28]Jones G,Willett P,Glen R C,et al.Development and validation of a genetic algorithm for flexible docking[J].Journal of Molecular Biology,1997,267(3):727-748.
[29]Babu M A,Shakya N,Prathipati P,et al.Development of 3D-QSARmodels for 5-lipoxygenase antagonists:chalcones[J].Bioorg Med Chem,2002,10(12):4035-4041.
[30]Liu G Y,Ju X L,Cheng J,et al.3D-QSAR studies of insecticidal anthranilic diamides as ryanodine receptor activators using CoMFA,Co MSIA and DISCOtech[J].Chemosphere,2010,78(3):300-306.
[31]Patel Y,Gillet V J,Bravi G,et al.A comparison of the pharmacophore identification programs:catalyst,discoISCO and gasp[J].J Comput Aided Mol Des,2002,16(8/9):653-681.
[32]Lemmen C,Lengauer T,Klebe G.A method for fast flexible ligand superposition[J].Journal of Medicinal Chemistry,1998,41(23):4502-4520.