Citation: Xue-Peng Zhang, Yuchi Long, Yushu Pan, Jiding Wang, Baoyu Bai, Rui Ding. 定量构效关系方法学习探索：以钴卟啉活化氧气为例[J]. University Chemistry, ;2025, 40(8): 345-359. doi: 10.12461/PKU.DXHX202410107 shu

定量构效关系方法学习探索：以钴卟啉活化氧气为例

School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China

Corresponding author: Xue-Peng Zhang, zhangxp@snnu.edu.cn
Received Date: 30 October 2024
Revised Date: 23 December 2024

金属卟啉配合物由于在氧气还原反应中具有优异的催化活性以及良好的反应选择性，受到了人们的广泛关注。但是，常规的实验合成表征或高精度量化计算较难大批量研究其取代基效应。为此，本文基于定量构效关系(QSAR)方法，利用Chem3D、Gaussian等软件计算了不同取代基钴卟啉配合物的拓扑参数、量化参数，并结合现有物化参数用SPSS进行相关性分析，可以快速筛选出影响钴卟啉活化氧气分子的特征描述符。并且，本文进一步采用逐步回归分析得到了多元回归方程，其具有较好的拟合优度以及泛化能力。本文详细阐述了QSAR中代表性描述符的计算与采集，并展示了常用的相关性分析与回归分析过程，旨在帮助学生自学Chem3D、Gaussian、SPSS等软件，且可以有效提高学生在分子建模、计算化学、统计学软件等方面的实际操作能力以及数据分析和处理能力。
- Cobalt porphyrin,
- Oxygen binding energy,
- QSAR,
- Correlation analysis,
- Stepwise regression analysis
1. [1]
2. [2]
  Zhang, X.-P.; Chandra, A.; Lee, Y.-M.; Cao, R.; Ray, K.; Nam, W. Chem. Soc. Rev. 2021, 50 (8), 4804.
3. [3]
  Zhang, W.; Lai, W.; Cao, R. Chem. Rev. 2017, 117 (4), 3717.
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
  Su, B.; Hatay, I.; Trojánek, A.; Samec, Z.; Khoury, T.; Gros, C. P.; Barbe, J.-M.; Daina, A.; Carrupt, P.-A.; Girault, H. H. J. Am. Chem. Soc. 2010, 132 (8), 2655.
11. [11]
  Steiger, B.; Anson, F. C. Inorg. Chem. 2000, 39 (20), 4579.
12. [12]
  Pegis, M. L.; Wise, C. F.; Martin, D. J.; Mayer, J. M. Chem. Rev. 2018, 118 (5), 2340.
13. [13]
  Danishuddin; Khan, A. U. Drug Discovery Today 2016, 21 (8), 1291.
14. [14]
15. [15]
16. [16]
  Free, S. M.; Wilson, J. W. J. Med. Chem. 1964, 7 (4), 395.
17. [17]
18. [18]
19. [19]
20. [20]
  Yang, Q.; Li, Y.; Yang, J.-D.; Liu, Y.; Zhang, L.; Luo, S.; Cheng, J.-P. Angew. Chem. Int. Ed. 2020, 59 (43), 19282.
21. [21]
  Yang, W.; Ma, Z.; Yi, J.; Ahmed, S.; Sun, W.-H. J. Comput. Chem. 2019, 40 (13), 1374.
22. [22]
  Buglak, A. A.; Filatov, M. A.; Hussain, M. A.; Sugimoto, M. J. Photochem. Photobiol. A 2020, 403, 112833.
23. [23]
24. [24]
  Todeschini, R.; Consonni, V. Molecular Descriptors for Chemoinformatics. John Wiley & Sons, Inc.: Hoboken, NJ, USA, 2009; pp. I–XLI.
25. [25]
  Ertl, P.; Rohde, B.; Selzer, P. J. Med. Chem. 2000, 43 (20), 3714.
26. [26]
27. [27]
28. [28]
29. [29]
  König, D. Theory of Finite and Infinite Graphs. Birkhäuser Boston: Boston, MA, USA, 1990; pp. 45–421.
30. [30]
  Wiener, H. J. Am. Chem. Soc. 1947, 69 (1), 17.
31. [31]
  Balaban, A. T. J. Chem. Inf. Comput. Sci. 1992, 32 (1), 23.
32. [32]
  Hall, L. H.; Kier, L. B. J. Mol. Graphics Modell. 2001, 20 (1), 4.
33. [33]
  Schultz, H. P. J. Chem. Inf. Comput. Sci. 1989, 29 (3), 227.
34. [34]
  Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83 (2), 735.
35. [35]
36. [36]
  Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102 (24), 7211.
37. [37]
38. [38]
39. [39]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al. Gaussian 16, Rev. A.03; Gaussian Inc.: Wallingford, CT, USA, 2016.
40. [40]
  Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136 (3B), B864.
41. [41]
  Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140 (4A), A1133.
42. [42]
  Calais, J.-L. Int. J. Quantum Chem. 1993, 47 (1), 101.
43. [43]
  Grimme, S.; Ehrlich, S.; Goerigk, L. J. Comput. Chem. 2011, 32 (7), 1456.
44. [44]
  Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Chem. Phys. 1994, 98 (45), 11623.
45. [45]
  Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7 (18), 3297.
46. [46]
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113 (18), 6378.
47. [47]
  Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132 (15), 154104.
48. [48]
  Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120 (1), 215.
49. [49]
  Dennington, R. K. T.; Millam, J. GaussView Version 6; Semichem Inc.: Shawnee Mission, KS, USA, 2016.
50. [50]
  Irwin, J. J. J. Chem. Inf. Model. 2005, 45 (5), 1468.
51. [51]
  IBM. SPSS Statistics 27; IBM Corp.: Armonk, NY, USA, 2020.
52. [52]
53. [53]
  Moltved, K. A.; Kepp, K. P. ChemPhysChem 2020, 21 (19), 2173.
54. [54]
  Consonni, V.; Ballabio, D.; Todeschini, R. J. Chem. Inf. Model. 2009, 49 (7), 1669.
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