A natural diterpenoid kamebacetal A with anti-tumor activity: Theoretical and experimental study

Journal of Molecular Structure

Volumn 975, Issue 1-3, 2010, Pages 317-322

  Wang, Tao ^a,c   Tang, Fu ming ^c   Zhang, Yi Heng ^b   Chen, Zhong ^a  

^a XIAMEN UNIVERSITY   (China)

^b QINGDAO UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c HEZE UNIVERSITY   (China)

Author keywords

DFT; Isodon racemosa; Kamebacetal A; Molecular electrostatic potential

Indexed keywords

ANTI-TUMOR ACTIVITIES; BASIS SETS; CARBONYL GROUPS; ELECTRON-RICH; EXPERIMENTAL STUDIES; GEOMETRIC PARAMETER; GEOMETRICAL CONFORMATION; KEY FEATURE; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL PRODUCTS; NMR CHEMICAL SHIFTS; STRUCTURE ACTIVITY RELATIONSHIPS; TUMOR CELLS; X RAY CRYSTAL STRUCTURES;

CHEMICAL SHIFT; ELECTRIC FURNACES; ELECTROSTATICS; LIPIDS; MOLECULAR INTERACTIONS; TUMORS;

CRYSTAL STRUCTURE;

ISODON;

EID: 77953615517     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.04.044     Document Type: Article

References (39)

1. Sun H.D., Xu Y.L., and Jiang B. Diterpenoids from Isodon Species (2001), Science Press, Beijing
2. Takeda Y., and Otsuka H. Recent advances in the chemistry of deterpenoids from Rabdosia species. In: Attaur-Rahman (Ed). Studies in Natural Products Chemistry vol. 15 (1995), Elsevier, Amsterdam
3. Castrillo A., De las Heras M., Hortelano S., Rodrigues B., Villar A., and Bosva L.J. J. Biol. Chem. 276 (2001) 15854
4. Abbaskhan A., Choudhary M.L., Tsuda Y., Parvez M., Rahman A., Shaneen F., Parween Z., Tareen R.B., and Zaidi M.A. Planta Med. 69 (2003) 94
5. Niu X.M., Li S.H., Li M.L., Zhao Q.S., Mei S.X., Na Z., Wang S.J., Lin Z.W., and Sun H.D. Planta Med. 68 (2002) 528
6. Zhang C.L., Wu L.J., Tashiro S.I., Onodera S., and Ikejima T. Acta Pharmacol. Sin. 25 (2004) 691
7. Shi H., Sun C.R., and Pan Y.J. Acta Crystallogr. E 60 (2004) 500
8. Wang H., Ding L., Liu G.A., Yang D.J., and Sun K. J. Northwest Norm. Univ., Nat. Sci. 41 (2005) 54
9. Fujita E., Nagao Y., Kaneko K., Nakazawa S., and Kuroda H. Chem. Pharm. Bull. 24 (1976) 2118
10. Fujita E., Nagao Y., Node M., Kaneko K., Nakazawa S., and Kuroda H. Experientia 32 (1976) 203
11. In: Politzer P., and Truhlar D.G. (Eds). Chemical Application of Atomic and Molecular Electrostatic Potentials (1981), Plenum, New York
12. Gunter H. NMR Spectroscopy, Basic Principles, Concepts, and Applications in Chemistry. second ed. (1955), Wiley and Sons, New York
13. Bühl M., Gauss J., Hofmann M., and Schleyer P.V.R. J. Am. Chem. Soc. 115 (1993) 12385
14. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
15. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
16. Dithchfield R.J. Chem. Phys. 56 (1972) 5688
17. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 825
18. Helgaker T., Wilson P.J., Amos R.D., and Handy N.C. J. Chem. Phys. 113 (2000) 2983
19. Brasil D.S.B., Moreira R.Y.O., Muller A.H., and Alves C.N. Int. J. Quant. Chem. 106 (2006) 2706
20. Brasil D.S.B., Alves C.N., Guilhon G.M.S.P., Muller A.H., Secco R.d.S., Peris G., and Llusar R. Int. J. Quant. Chem. 108 (2008) 2564
21. Trogdon G., Murray J.S., Concha M.C., and Politzer P.J. J. Mol. Model. 13 (2007) 313
22. Scrocco E., and Tomasi J. Topics in Current Chemistry (1973), Springer, Berlin
23. Politzer P., and Truhlar D.G. Chemical Applications of Atomic and Molecular Electrostatic Potentials (1981), Plenum Press, New York
24. Naray-Szabo G., and Ferenczy G.G. Chem. Rev. 95 (1995) 829
25. Murray J.S., and Politzer P. J. Mol. Struct. THEOCHEM 425 (1998) 107
26. Politzer P., and Murray J.S. Trends Chem. Phys. 7 (1999) 157
27. Politzer P., Murray J.S., and Peralta-Inga Z. Int. J. Quant. Chem. 85 (2001) 676
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H.M. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003.
29. Wang Y.H., Chen Y.Z., Kim D.S., and Sun H.D. J. Nat. Prod. 60 (1997) 1161
30. Zhi N., Jiang B., Niu X.M., Lin Z.W., Li C.M., and Sun H.D. Acta Bot. Sin. 44 (2002) 477
31. Gui M.Y., Aoyagi Y., Jin Y.R., Li X.W., Hasuda T., Takeya K., and Excisanin H. J. Nat. Prod. 67 (2004) 373
32. Ding L., Liu G.A., Wang L., Sun K., and Wang H.Q. Indian J. Chem. B, Med. Chem. 45 (2006) 548
33. Becke A.D. J. Chem. Phys. 98 (1993) 5648
34. Lee C., Yang W., and Parr R.G. Phys. Rev. B 3 (1988) 785
35. Lamotte-Brassrur J., Dive G., Dehareng D., and Ghuysn J.M. J. Theor. Biol. 145 (1990) 183
36. Sun H.D., Huang S.X., and Han Q.B. Nat. Prod. Rep. 23 (2006) 673
37. Sachs G., Shin J.M., Briving C., Wallmark B., and Hersey S. Annu. Rev. Pharmacol. Toxicol. 35 (1995) 277
38. Foresman J.B., and Frisch A. Exploring Chemistry with Electronic Structure Methods. second ed. (1996), Gaussian, Inc., Pittsburgh
39. Paoazisis K.T., Geromichalos G.D., Dimitriadia K.A., and Kortsaris A.H. J. Immunol. Methods 208 (1997) 151