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化工学报  2015 

跨尺度方法研究聚合物载药胶束的定量构性关系

DOI: 10.11949/j.issn.0438-1157.20141557, PP. 2303-2312

Keywords: 产品工程,聚合物,遗传算法,跨尺度方法,聚合物胶束,嵌段单元自相关描述符

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Abstract:

以两亲性聚合物自组装载药胶束为案例,基于宏观到微观的跨尺度方法研究化学产品的定量构性关系(QSPR),提出嵌段单元自相关方法计算表征两亲性聚合物结构的描述符,结合遗传函数算法和多元线性回归建立了不同药物/聚合物配比下聚合物胶束载药量的QSPR预测模型,经内部验证(R2>0.854,Qloo-cv2>0.651,RMSE0.629),以及应用域定义分析评估了模型的可靠性、稳定性和预测能力。通过对描述符的分析和载药机制解释,很好地阐释了聚合物嵌段单元和聚合物拓扑结构对胶束载药量的影响。QSPR模型的建立将指导新聚合物及其载药胶束体系的设计,并预测其载药能力,这种跨尺度研究方法有望促进复杂结构化产品的设计和开发。

References

[1]  Li Jinghai (李静海). Perspectives on chemical engineering in the 21st century [J]. Journal of Chemeical Industry and Engineering (China) (化工学报), 2008, 59(8): 1879-1883.
[2]  Cussler E L, Moggridge G D. Chemical Product Design[M]. Cambridge: Cambridge University Press, 2011.
[3]  Yang Ning(杨宁), Li Jinghai(李静海). Mesoscience in chemical engineering and virtual process engineering: analysis and perspective [J]. CIESC Journal(化工学报), 2014,65(7): 2403-2409.
[4]  Zheng L S, Yang Y Q, Guo X D, Sun Y, Qian Y, Zhang L J. Mesoscopic simulations on the aggregation behavior of pH-responsive polymeric micelles for drug delivery [J]. J. Colloid Interf. Sci., 2011, 363(1): 114-121.
[5]  Chen H, Ruckenstein E. Formation and degradation of multicomponent multicore micelles: insights from dissipative particle dynamics simulations [J]. Langmuir, 2013, 29(18): 5428-5434.
[6]  Li Bogeng(李伯耿), Luo Yingwu(罗英武). Production engineering : new developing space for chemical reaction engineering [J]. Chemical Industry and Engineering Progress(化工进展), 2005, 24(4): 337-340.
[7]  Li Jinghai(李静海), Hu Ying(胡英), Yuan Quan(袁权). Mesoscience: exploring old problems from a new angle [J]. Scientia Sinica: Chimica(中国科学:化学), 2014, 44(3): 277-281.
[8]  Zhang C Y, Yang Y Q, Huang T X, Zhao B, Guo X D, Wang J F, Zhang L J. Self-assembled pH-responsive MPEG-b-(PLA-co-PAE) block copolymer micelles for anticancer drug delivery [J]. Biomaterials, 2012, 33(26): 6273-6283.
[9]  Moreau G, Broto P. The auto-correlation of a topological-structure—a new molecular descriptor [J]. Nouveau Journal De Chimie-New Journal of Chemistry, 1980, 4(6): 359-360.
[10]  Shahlaei M. Descriptor selection methods in quantitative structure- activity relationship studies: a review study [J]. Chem. Rev., 2013, 113(10): 8093-8103.
[11]  Rogers D, Hopfinger A J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships [J]. J. Chem. Inf. Comp. Sci., 1994, 34(4): 854-866.
[12]  Friedman J H. Multivariate adaptive regression splines (with discussions) [J]. Ann. Stat., 1991, 19: 1-67.
[13]  Yang Y Q, Zhao B, Li Z D, Lin W J, Zhang C Y, Guo X D, Wang J F Zhang L J. pH-Sensitive micelles self-assembled from multi-arm star triblock co-polymers poly(e-caprolactone)-b-poly(2-(diethylamino) ethyl methacrylate)-b-poly(poly (ethylene glycol) methyl ether methacrylate) for controlled anticancer drug delivery [J]. Acta Biomater, 2013, 9(8): 7679-7690.
[14]  Lin W J, Nie S Y, Zhong Q, Yang Y Q, Cai C Z, Wang J F, Zhang L J. Amphiphilic miktoarm star copolymer (PCL) 3-(PDEAEMA-b- PPEGMA) 3 as pH-sensitive micelles in the delivery of anticancer drug [J]. J. Mater. Chem. B, 2014, 2(25): 4008-4020.
[15]  Gramatica P, Giani E, Papa E. Statistical external validation and consensus modeling: a QSPR case study for KOC prediction [J]. J. Mol. Graph. Model., 2007, 25(6): 755-766.
[16]  Golbraikh A, Tropsha A. Beware of q2! [J]. Journal of Molecular Graphics and Modelling, 2002, 20(4): 269-276.
[17]  Carbonniere P, Thicoipe S, Pouchan C. Theoretical strategy to build structural models of microhydrated inorganic systems for the knowledge of their vibrational properties: the case of the hydrated nitrate aerosols [J]. J. Phys. Chem. A, 2013, 117(18): 3826-3834.
[18]  Xi L L, Sun H J, Li J Z, Liu H X, Yao X J, Gramatica P. Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure-property relationship method [J]. Chem. Eng. J., 2010, 163(3): 195-201.
[19]  Cho S J, Hermsmeier M A. Genetic algorithm guided selection: variable selection and subset selection [J]. J. Chem. Inf. Comp. Sci., 2002, 42(4): 927-936.
[20]  Lei B L, Ma Y M, Li J Z, Liu H X, Yao X J, Gramatica P. Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method [J]. Atmos. Environ., 2010, 44(25): 2954-296.
[21]  Choi J H, Ahn H, Han I. Utility-based double auction mechanism using genetic algorithms [J]. Expert Syst. Appl., 2008, 34(1): 150-158.
[22]  Chakravarti S K, Saiakhov R D, Klopman G. Optimizing predictive performance of CASE Ultra expert system models using the applicability domains of individual toxicity alerts [J]. J. Chem. Inf. Model., 2012, 52(10): 2609-2618.
[23]  Schüürmann G, Ebert R U, Chen J, Wang B, Kühne R. External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean [J]. J. Chem. Inf. Model., 2008, 48(11): 2140-2145.
[24]  Roy K, Kabir H. QSPR with extended topochemical atom (ETA) indices: modeling of critical micelle concentration of non-ionic surfactants [J]. Chem. Eng. Sci., 2012, 73: 86-98.
[25]  Tropsha A, Gramatica P, Gombar V K. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models [J]. QSAR Comb. Sci., 2003, 22(1): 69-77.
[26]  Qin Litang(覃礼堂), Liu Shushen(刘树深), Xiao Qianfen(肖乾芬), Wu Qingsheng(吴庆生). Internal and external validtions of QSAR model: review [J]. Environmental Chemistry(环境化学), 2013, 7(32): 1205-1211.
[27]  Yan D, Jiang X, Yu G, Zhao Z, Bian Y, Wang F. Quantitative structure-toxicity relationships of organophosphorous pesticides to fish (Cyprinuscarpio) [J]. Chemosphere, 2006, 63(5): 744-750.
[28]  Zhu H S, Shen Z M, Tang Q L, Ji W C, Jia L J. Degradation mechanism study of organic pollutants in ozonation process by QSAR analysis [J]. Chem. Eng. J., 2014, 255: 431-436.
[29]  Roy P P, Roy K. On some aspects of variable selection for partial least squares regression models [J]. QSAR Comb. Sci., 2008, 27(3): 302-313.
[30]  Parr R G, Yang W. Density-functional Theory of Atoms and Molecules[M]. Oxford: Oxford University Press, 1989.
[31]  Liu Zheng(刘铮), Jin Yong(金涌), Wei Fei(魏飞), Li Yourun(李有润), Luo Guangsheng(骆广生), Yuan Naiju(袁乃驹). Recent development of chemical engineering science [J]. Chemical Industry and Engineering Progress(化工进展), 2002, 21(2): 87-91.
[32]  Qian Yu(钱宇), Pan Jizheng(潘吉铮), Jiang Yanbin(江燕斌), Zhang Lijuan(章莉娟), Ji Hongbing(纪红兵). Chemical product engineering theories and technologies [J]. Chemical Industry and Engineering Progress(化工进展), 2003, 22(3): 217-223.
[33]  Li Jinghai(李静海), Hu Ying(胡英), Yuan Quan(袁权), He Mingyuan(何鸣元). Perspectives on the 21st Chemical Engineering (展望21世纪的化学工程)[M]. Beijing: Chemical Industry Press, 2004.
[34]  Sun Hongwei(孙宏伟). Focus of chemical engineering-understanding space-time multi-scale structure [J]. Chemical Industry and Engineering Progress(化工进展), 2003, 22(3): 224-227.
[35]  Yuan Weikang(袁渭康). Miniaturization of target scale: refreshing chemical engineering philosophy [J]. Chemical Industry and Engineering Progress(化工进展), 2004, 23(1): 9-11.
[36]  Guo X D, Zhang L J, Qian Y. Systematic multiscale method for studying the structure-performance relationship of drug-delivery systems [J]. Ind. Eng. Chem. Res., 2012, 51: 4719-4730.

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