Please wait a minute...
Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (01): 71-77    DOI: 10.3866/PKU.WHXB20101222
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Design of Self-Emulsifying System Based on QSAR
TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning
Key Laboratory of Drug Targeting and Novel Drug Delivery Systems of Ministry of Education, West China School of Pharmacy, Sichuan University, Chengdu 610041, P. R. China
Download:   PDF(740KB) Export: BibTeX | EndNote (RIS)      

Abstract  

Quantitative structure-activity relationships (QSARs) were used to design self-emulsifying delivery system. Ab initio calculations were carried out at the HF/6-31G* level. The influences of component ratio, stereoscopic effect, hydrophobic interactions, and the electric effect on the microemulsion areas and the size of the self-emulsifying systems were investigated. The microemulsion areas and sizes were correlated to the generated descriptors and the ratio of the components using multiple linear regression analysis (MLR). Validation was carried out by a predictive-ability test. The ratio of surfactant to co-surfactant had the most impact on the phase behavior of the self-emulsifying systems. The size of the self-emulsifying system increased with an increase in the amount of oil and co-surfactant and decreased with an increase in the amount of surfactant. Interactions between the components had little influence on the properties of the systems. The models had significant predictive power except for the model of isopropyl myristate (IPM). QSARis a new method to investigate the preparation of self-emulsifying systems.



Key wordsSelf-emulsifying system      Quantitative structure-activity relationship      Phase behavior      Size      Prediction     
Received: 06 August 2010      Published: 08 November 2010
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (30973659).

Corresponding Authors: YIN Zong-Ning     E-mail: yzn@scu.edu.cn
Cite this article:

TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning. Design of Self-Emulsifying System Based on QSAR. Acta Physico-Chimica Sinica, 2011, 27(01): 71-77.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20101222     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I01/71

1. Lu, J. L.;Wang, J. C.; Zhao, S. X. Eur. J. Pharm. Biopharm., 2008, 69: 899
2. Goddeeris, C.; Coacci, J.; Mooter, G. Eur. J. Pharm. Biopharm., 2007, 66: 173
3. Eman, A.; Albert, A.; Belmonte. Eur. J. Pharm. Sci., 2008, 35: 257
4. Prabagar, B.; Beom, J. L.; Dong, H. Eur. J. Pharm. Biopharm., 2009, 72:539
5. Walt, M.; Ping, G. Developing Solid Oral Dosage Forms, 2009: 443
6. Gursoy, R. N.; Simon, B. Biomed. Pharmacother., 2004, 58: 173
7. Prince, L. M. Microemulsions, theory and practice. New York: Academic Press, 1977
8. Gershanik, T.; Benita, S. Eur. J. Pharm. Biopharm., 2000, 50: 179
9. Shinoda, K.; Araki, M.; Sadaghiani, A. J. Phys. Chem., 1991, 95: 989
10. Swenson, E. S.; Milisen,W. B.; Curatolo,W. Pharm. Res., 1994, 11: 1132
11. Pasha, F. A.; Muddassar, M.; Cheolju, L.; Seung, J. C. Environ. Toxicol. Pharmacol., 2008, 26: 128
12. Mohammad, G.; Matheus, P. F. Eur. J. Med. Chem., 2010, 45: 1352
13. Pasha, F. A.; Muddassar, M.; Seung, J. C. ; Kaleem, A.; Yakub, B. Eur. J. Med. Chem., 2008, 43:2361
14. Bertosa, B.; Aleksic, M.; Karminiski-Zamola, G.; Tomic, S. Int. J. Pharm., 2010, 394:106
15. Markus, A. L. Drug Discov. Today, 2007, 12:1013
16. Vladimir, P.; Maria, G. Drug Discov. Today, 2008, 13:952
17. Taravat, G; Mohammad, B.; Siavoush, D. Int. J. Pharm., 2006, 319: 82
18. Tiago, L.; Moda, C. A.; Montanari; Adriano, D. Bioorg. Med. Chem., 2008, 16: 7944
19. Taravat, G.; Arezoo, S.; Khosro, A. J. Pharm. Sci., 2007, 96: 3334
20. Agatonovic, K. S.; Beresford, R. J. Pharm. Biomed. Anal., 2000, 22:717
21. Ljiljana, D.; Svetlana, I.; Marija, P. Int. J. Pharm., 2008, 361:41
22. Ma, L.; Li, X. F.; Gan, M. Y. Acta Phys. -Chim. Sin., 2010, 26: 541
[马利, 黎小峰, 甘孟瑜. 物理化学学报, 2010, 26: 541]
23. Li, J. C.; Qiu, X. Q.; Yang, D. J. Chin. J. Chem. Eng., 2010, 24: 1
[李嘉诚, 邱学青, 杨东杰. 高校化学工程学报, 2010, 24:1]
24. Yan, J. H.; Zhang, M.; Lian, H. Z. Chem. J. Chin. Univ., 2005, 26: 1006
[阎景辉, 张鸣, 连洪州. 高等学校化学学报, 2005, 26: 1006]
25. Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03. Revision C.02.Wallingford, CT: Gaussian Inc., 2004
26. Zheng, Y. J.; ELI,W. Acta Phys. -Chim.Sin., 2008, 24: 2143
[郑永军, 吾满江·艾力. 物理化学学报, 2008, 24: 2143]
27. Ping, Z.; Ying, L.; Nianping, F. Int. J. Pharm., 2008, 355: 269

[1] GOLMOHAMMADI Hassan, DASHTBOZORGI Zahra, KHOOSHECHIN Sajad. Prediction of Blood-to-Brain Barrier Partitioning of Drugs and Organic Compounds Using a QSPR Approach[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1160-1170.
[2] YANG Li, ZHANG Guo-Ying, LIU Ying, ZHANG Tong-Lai. Theoretical and Experimental Studies on the Crystal Morphology of Transition-Metal Carbohydrazide Perchlorate Complexes[J]. Acta Physico-Chimica Sinica, 2017, 33(12): 2463-2471.
[3] DENG Yu-Ling, YU Lu, HUANG Qiang. A Multi-Target Docking System of Human Kinome[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2355-2363.
[4] YUAN Ping, WANG Hao, XUE Yan-Feng, LI Yan-Chun, WANG Kai, DONG Mei, FAN Wei-Bin, QIN Zhang-Feng, WANG Jian-Guo. Catalytic Properties of Different Crystal Sizes for ZSM-5 Zeolites on the Alkylation of Benzene with Methanol and Optimization of the Reaction Conditions[J]. Acta Physico-Chimica Sinica, 2016, 32(7): 1775-1784.
[5] TANG Huan-Feng, HUANG Zai-Yin, XIAO Ming. Effects of Particle Size and Temperature on Surface Thermodynamic Functions of Cubic Nano-Cu2O[J]. Acta Physico-Chimica Sinica, 2016, 32(11): 2678-2684.
[6] FENG Lei, HAO Jing-Cheng. Preparation and Property of Gold Nanoparticles from Muliple Self- Assembled Structures as Templates in LA/C14DMAO/H2O System[J]. Acta Physico-Chimica Sinica, 2016, 32(1): 380-390.
[7] LIANG Ju, LAI Dan-Yu, WU Wen-Lan, LI Guo-Zhi, LI Jun-Bo, FANG Cai-Lin. Self-Assembly and Acid-Responsive Behavior of Three Amphiphilic Peptides[J]. Acta Physico-Chimica Sinica, 2015, 31(4): 722-728.
[8] DU Xue-Lian, CONG Ye, JIANG Lu, LI Xuan-Ke, CUI Zheng-Wei, DONG Zhi-Jun, YUAN Guan-Ming, ZHANG Jiang. Preparation and Structure Regulation of Silicon Carbide-Derived Carbon/ Spherical Natural Graphite Composites[J]. Acta Physico-Chimica Sinica, 2015, 31(3): 583-588.
[9] ZHANG Jie-Jing, WANG Yu-Xin, XU Li. Simulation of Sphere-Microstructure Model of the Catalyst Layer in a PEMFC[J]. Acta Physico-Chimica Sinica, 2015, 31(3): 489-497.
[10] LIU Hai-Chun, LU Shuai, RAN Ting, ZHANG Yan-Min, XU Jin-Xing, XIONG Xiao, XU An-Yang, LU Tao, CHEN Ya-Dong. Accurate Activity Predictions of B-Raf Type II Inhibitors via Molecular Docking and QSAR Methods[J]. Acta Physico-Chimica Sinica, 2015, 31(11): 2191-2206.
[11] CHEN Hong-Li, ZHU Shu-Yan, HE Jian-Qin, WANG Yi-Meng. Synthesis of Micro-Sized MEL-Type Zeolite Aggregates[J]. Acta Physico-Chimica Sinica, 2014, 30(9): 1727-1735.
[12] YANG Peng, TAN Fu-Rui, ZHANG Jing, JIN He-Hua, LI Hong-Bo, LIU Chun-Hua, LI Qing-Wen. Effects of Pore-Size Range and Composition of Polysaccharide Gels on Flow Behaviors and Selective Sorting of Single-Walled Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, 2014, 30(9): 1764-1770.
[13] LI Yong, ZHOU Wei, DAI Zhi-Jun, CHEN Yuan, WANG Zhi-Ming, YUAN Zhe-Ming. Predicting the Protein Folding Rate Based on Sequence Feature Screening and Support Vector Regression[J]. Acta Physico-Chimica Sinica, 2014, 30(6): 1091-1098.
[14] ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, XIA Shu-Qian, MA Pei-Sheng. Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds[J]. Acta Physico-Chimica Sinica, 2014, 30(6): 1086-1090.
[15] LI Na, CHEN Xi, XUE Qi-Kun. Contribution of Chemical Bonding to the Force in Atomic Force Microscopy[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 205-209.