Citation: Li Dongdong, Zhang Zhanzhan, Zhang Kaijie, Gao Wenhui. Application of Computer Molecular Simulation in Molecular Imprinting Technology[J]. Chemistry, ;2020, 83(6): 546-551, 535. shu

Application of Computer Molecular Simulation in Molecular Imprinting Technology

College of Biological Science and Engineering, Hebei University of Science and Technology, Shijiazhuang, 050000

Corresponding author: Gao Wenhui, wenhuigao@126.com
Received Date: 13 November 2019
Accepted Date: 26 January 2020

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The screening of template molecules, functional monomers, crosslinking agents and porogens using the traditional molecular imprinting techniques usually depends on experience, and the synthesis conditions are generally optimized through repeated experiments. There are some problems such as long experiment cycle and large consumption of materials, etc. The application of computer molecular simulation technology plays a predictable guiding role in the experimental process, and can realize the precise tailoring of identification sites and the design of the driving force for recognition. The stability of the recognition system is optimized through the calculation of binding energy and other physical and chemical characteristic parameters, thus template molecules, functional monomers, crosslinking agents and porogens can be selected rationally, and the polymerization conditions are optimized so that the specificity and affinity of polymer recognition can be improved. The experimental cycle is concise and efficient, more in line with the concept of green chemistry. In this paper, computer molecular simulation technology is briefly introduced, especially its guiding role in molecular imprinting technology is reviewed, and its application in molecular imprinting technology is prospected.
- Molecular imprinting technology,
- Computer molecular simulation technology,
- Green chemistry
1. [1]
  Mosbach K, Ramstrom O. Bio-Technol., 1996, 14(2): 163~170.
2. [2]
  Zhang M, He J, Shen Y, et al. Talanta, 2018, 178: 1011~1016.
3. [3]
4. [4]
  Rutkowska M, Płotka-Wasylka J, Morrison C, et al. Trac-Trend Anal. Chem., 2018, 102: 91~102.
5. [5]
  Gu Y, Yan X, Li C, et al. Biosens. Bioelectron., 2016, 77: 393~399.
6. [6]
  Qin S, Tang L, Li D, et al. Basic Clinical. Pharmacol., 2019, 125(s1): 20~21.
7. [7]
  Liu Q, Wan J, Cao X. Proc. Biochem., 2018, 70: 168~178.
8. [8]
9. [9]
  Bock L V, Kolář M H, Grubmüller H. Curr. Opin. Struct. Biol., 2018, 49: 27~35.
10. [10]
  Zeng H, Wu X. Eur. J. Med. Chem., 2016, 121: 851~863.
11. [11]
  Xian Y, Li J, Wu R, et al. Comp. Mater. Sci., 2018, 143: 163~169.
12. [12]
  Agrahari A K, Doss G P C, Siva R, et al. J. Theor. Biol., 2019, 469: 163~171.
13. [13]
  Farhan A M, Kadhim N J, Jaafer H I. Asian J. Appl. Sci. Eng., 2016, 5(3): 159~172.
14. [14]
15. [15]
  Chokshi A B, Chhabria M T, Desai P R. Curr. Comput-Aid. Drug, 2018, 14(3): 221~233.
16. [16]
  Temml V, Kaserer T, Kutil Z, et al. Future Med. Chem., 2014, 6: 1869~1881.
17. [17]
18. [18]
  Xie S, Liu Z, Liu J. Comput. Appl. Chem., 2015, 32(2): 183~187.
19. [19]
20. [20]
21. [21]
  Jamkhande P G, Ghante M H, Ajgunde B R. Bull. Facul. Pharm., Cairo University, 2017, 55(2): 203~210.
22. [22]
23. [23]
24. [24]
  BErickson C, EAnkenman B, Sanchez S M. Data Brief, 2018, 18: 684~687.
25. [25]
26. [26]
  Forli S, Huey R, Pique M E, et al. Nat. Protocols, 2016, 11(5): 905~919.
27. [27]
  Gabriela B F, Oliveira P V, Filgueira A W. Docking with AutoDock4. Methods in Molecular Biology (Clifton, N.J.), 2019, 2053.
28. [28]
29. [29]
30. [30]
31. [31]
  Danylec B, Schwarz L, Harris S, et al. Molecules, 2015, 20(9): 17601~17613.
32. [32]
  Bates F, Cela-Pérez M C, Karim K, et al. Macromol. Biosci., 2016, 16(8): 1170~1174.
33. [33]
  Ao J, Gu J, Yuan T, et al. Chemosphere, 2018, 199(50): 98~106.
34. [34]
  Aftim N, IstambouliÉG, Piletska E, et al. Talanta, 2017, 174: 414~419.
35. [35]
36. [36]
  Fernandes L S, Homem-de-Mello P, De Lima E C, et al. Eur. Polym. J., 2015, 71: 364~371.
37. [37]
  Shoravi S, Olsson G, Karlsson B, et al. Int. J. Mol. Sci., 2014, 15(6): 10622~10634.
38. [38]
  Liang D, Wang Y, Li S, et al. Int. J. Mol. Sci., 2016, 17(11): 1750.
39. [39]
40. [40]
41. [41]
42. [42]
  Yu H N, Yao R, Shen S R, et al. J. Pharmaceut. Biomed., 2019, 175: 1~12.
43. [43]
  Fizir M, Wei L, Niu M, et al. Talanta, 2018, 184: 266~276.
44. [44]
  Liu J B, Tang S S, Dai Z Q, et al. Chin. J. Struct. Chem., 2016, 35(12): 1840~1848.
45. [45]
46. [46]
  Han Y, Gu L, Zhang M, et al. Comput. Theor. Chem., 2017, 1121: 29~34.
47. [47]
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