The Use of the Molecular Electrostatic Potential in Medicinal Chemistry

Quantum Medicinal Chemistry

Volumn , Issue , 2005, Pages 233-254

  Murray, Jane S ^a   Politzer, Peter ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Carcinogenicity; Dibenzo p dioxins; Epoxides; General interaction properties function (GIPF); Halogenated olefins; Molecular electrostatic potential; Toxicity

Indexed keywords

EID: 85052925224     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/3527602712.ch8     Document Type: Chapter

References (90)

1. P. Politzer, D.G. Truhlar (eds), Chemical Applications of Atomic and Molecular Electrostatic Potentials, Plenum Press, New York, 1981.
2. G. Naray-Szabo, G. G. Ferenczy, Chem. Rev. 1995, 95, 829.
3. H. Weinstein, P. Politzer, S. Srebrenik, Theor. Chim. Acta 1975, 38, 159.
4. K. Sen, P. Politzer, J. Chem. Phys. 1989, 90, 4370.
5. E. Scrocco, J. Tomasi, in Topics in Current Chemistry, Vol. 42, Springer, Berlin, 1973, p. 95.
6. E. Scrocco, J. Tomasi, Adv. Quantum Chem. 1978, 11, 115.
7. P. Politzer, K.C. Daiker, in The Force Concept in Chemistry, Chapter 6, B.M. Deb (ed.), Van Nostrand Reinhold, New York, 1981.
8. P. Politzer, J.S. Murray, in Reviews in Computational Chemistry, Chapter 7, Vol. 2, K. B. Lipkowitz, D. B. Boyd (eds), VCH, New York, 1991.
9. R. K. Pathak, S. R. Gadre, J. Chem. Phys. 1990, 93, 1770.
10. J. Tomasi, B. Mennucci, R. Cammi, in Molecular Electrostatic Potentials, Chapter 1. J. S. Murray, K. Sen (eds) Elsevier, Amsterdam, 1996.
11. P. Politzer, P.R. Laurence, K. Jayasuriya, Environ. Health Perspect. 1985, 61, 191.
12. J. B. Matthew, in Theoretical Biochemistry and Molecular Biophysics, Vol. 2: Proteins, D. L. Beveridge, R. Lavery (eds), Adenine, Schenectady, NY, 1991, p. 107.
13. J. S. Murray, P. Politzer, in Molecular Orbital Calculations for Biological Systems, Chapter 3, A.-M. Sapse (ed.), Oxford University Press, New York, 1998.
14. J. S. Murray, T. Brinck, P. Lane, K. Paulsen, P. Politzer, J. Mol. Struct. (Theochem.) 1994, 307, 55.
15. J. S. Murray, P. Politzer, J. Mol. Struct. (Theochem.) 1998, 425, 107.
16. P. Politzer, J.S. Murray, Trends Chem. Phys. 1999, 7, 157.
17. P. Politzer, J.S. Murray, Fluid Phase Equil. 2001, 185, 129.
18. P. Politzer, Israel J. Chem. 1980, 19, 224.
19. P. Politzer, In Chemical Applications of Atomic and Molecular Electrostatic Potentials, Chapter 2, P. Politzer, D.G. Truhlar (eds), Plenum, New York, 1981.
20. P. Politzer, in The Single-Particle Density in Physics and Chemistry, Chapter 3, N.H. March, B.M. Deb (eds), Academic, London, 1987.
21. P. Politzer, J.S. Murray, in Molecular Electrostatic Potentials, Chapter 16, J. S. Murray, K. Sen (eds), Elsevier, Amsterdam, 1996.
22. P. Politzer, P. Lane, J. S. Murray, in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R. G. Parr, K. D. Sen (ed.), World Scientific, Singapore, 2002, in press.
23. P. Politzer, J.S. Murray, Theor. Chem. Acc. 2002, 108, 134.
24. N.H. March, Appendix 6.1, Electron Density Theory of Atoms and Molecules, Academic, London, 1992.
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G. E. Scuseria, M.A. Robb, J. R. Cheeseman, V.G. Zakrezewski, J. A. Montgomery, R.E. Stratmann, J. C. Burant, S. Dappich, J.M. Millam, A. D. Daniels, K. N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. Petersson, P. Y. Aayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rubuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J.V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. G. Johnson, W. Chen, M.W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian 98, Revi sion A.5, Gaussian Inc., Pittsburgh, PA, 1998.
26. P. Politzer, J.S. Murray, in Computational Medicinal Chemistry and Drug Discovery, J. P. Pollenaere, P. Bultinck, H. DeWinter, W. Langenaeker (eds), Marcel Dekker, New York, 2002, in press.
27. M.M. Francl, J. Phys. Chem. 1985, 89, 428.
28. I. Alkorta, J. J. Perez, H.O. Villar, J. Mol. Graphics 1994, 12, 3.
29. J. S. Murray, J.M. Seminario, P. Politzer, J. Mol. Struct. (Theochem.) 1989, 187, 95.
30. P. Nagy, K. Novak, G. Szasz, J. Mol. Struct. (Theochem.) 1989, 201, 257.
31. T. Brinck, J. S. Murray, P. Politzer, Int. J. Quantum Chem. 1993, 48, 73.
32. J. S. Murray, P. Politzer, in Theoretical Organic Chemistry, Chapter 7, C. Parkanyi (ed.), Elsevier, Amsterdam, 1998.
33. P. Politzer, J.S. Murray, M.C. Concha, Int. J. Quantum Chem. 2002, 88, 19.
34. M.L. Connolly, J. Am. Chem. Soc. 1985, 107, 1118.
35. Q. Du, G. A. Arteca, J. Comput. Chem. 1996, 17, 1258.
36. J. Brickmann, T. Exner, M. Keil, R. Marhofer, G. Moeckel, in Encyclopedia of Computational Chemistry, Vol. 3, P. v. R. Schleyer (ed.), Wiley, New York, 1998, 1678.
37. M.L. Connolly, in Encyclopedia of Computational Chemistry, Vol. 3, P. v. R. Schleyer (ed.), Wiley, New York, 1998, 1698.
38. R. F.W. Bader, M.T. Carroll, J. R. Cheeseman, C. Chang, J. Am. Chem. Soc. 1987, 109, 7968.
39. J. S. Murray, T. Brinck, M.E. Grice, P. Politzer, J. Mol. Struct. (Theochem.) 1992, 256, 29.
40. Y.-T. Woo, D. Lai, J. C. Arcos, M.F. Argus, Chemical Induction of Cancer, Vol. IIIB, Section 5.2.2.1, Academic Press, New York, 1984.
41. H. Bartsch, C. Malaveille, A. Barbin, G. Planche, Arch. Toxicol. 1979, 41, 249.
42. H.M. Bolt, R. J. Laib, J.G. Filser, Biochem. Pharmacol. 1982, 31, 1.
43. P. L. Viola, A. Biogotti, A. Caputo, Cancer Res. 1971, 31, 516.
44. C. Maltoni, Environ. Health Perspect. 1977, 21, 1.
45. R. J. Waxweiler, W. Stringer, J. K. Wagoner, J. Jones, H. Falk, C. Carter, Ann. NY Acad. Sci. 1976, 271, 40.
46. R. Rawls, Chem. Eng. News 1980, April 7, 27-28.
47. S. Osterman-Golkar, D. Hultmark, D. Segerback, C. J. Calleman, R. Gothe, Biochem. Biophys. Res. Commun. 1977, 76, 259.
48. S. Banerjee, B. L. van Duuren, Cancer Res. 1978, 38, 776.
49. A. D. McLaren, Enzymologia 1960, 21, 356.
50. A. Sols, R. Marco, Curr. Top. Cell Regul. 1970, 2, 227.
51. G. R. Welch, M.N. Berry, in Coherent Excitations in Biological Systems, Springer, New York, 1983, p. 95.
52. F. P. Guengerich, T. L. Macdonald, Acc. Chem. Res. 1984, 17, 9.
53. R.T. Morrison, R. N. Boyd, Organic Chemistry, 3rd edn, Allyn and Bacon, Boston, 1973.
54. P. Politzer, K.C. Daiker, V.M. Estes, M. Baughman, Int. J. Quantum Chem., Quantum Biol. Symp. 1978, 5, 291.
55. P. Politzer, V.M. Estes, in Catalysis in Chemistry and Biochemistry: Theory and Experiment, B. Pullman (ed.), Reidel, Dordrecht, The Netherlands, 1979, p. 305.
56. J. E. Ferrell, Jr, G.H. Loew, J. Am. Chem. Soc. 1979, 101, 1358.
57. P. R. Laurence, T. R. Proctor, P. Politzer, Int. J. Quantum Chem. 1984, 26, 425.
58. R. B. Jones, W. C. Mackrodt, Biochem. Pharmacol. 1982, 31, 3710.
59. Y.-T. Woo, J. C. Arcos, D. Lai, Handbook of Carcinogenic Testing, Noyes, Park Ridge, NJ, 1985.
60. E. Sherer, C. J. van der Laken, L.M. Gwinner, R. J. Laib, P. Emmelot, Carcinogenesis 1981, 2, 671.
61. R. J. Laib, L.M. Gwinner, H.M. Bolt, Chem. Biol. Interact. 1981, 37, 219.
62. P. Politzer, P.R. Laurence, Carcinogenesis 1984, 5, 845.
63. P. Politzer, P.R. Laurence, Int. J. Quantum Chem., Quantum Biol. Symp. 1984, 11, 155.
64. P. Politzer, Toxicol. Lett. 1988, 43, 257.
65. J. S. Murray, P. Politzer, Chem. Phys. Lett. 1988, 152, 364.
66. J. S. Murray, T. Brinck, M.E. Grice, P. Politzer, J. Mol. Struct. (Theochem), 1992, 256, 29.
67. J. E. Huheey, J. Phys. Chem. 1965, 69, 3284.
68. P. Politzer, J.E. Huheey, J.S. Murray, M. Grodzicki, J. Mol. Struct. (Theochem.) 1992, 259, 99.
69. J. S. Murray, K. Sen (eds), Molecular Electrostatic Potentials, Amsterdam, Elsevier, 1996.
70. A. Poland, J. C. Knutson, Ann. Rev. Pharmacol. Toxicol. 1982, 22, 517.
71. J.D. McKinney, T. Darden, J. A. Lyerly, L.G. Pedersen, Quant. Struct. Act. Relat. 1985, 4, 166.
72. J. S. Murray, B.A. Zilles, K. Jayasuriya, P. Politzer, J. Am. Chem. Soc. 1986, 108, 915.
73. J. S. Murray, P. Politzer, Theor. Chim. Acta 1987, 72, 507.
74. J. S. Murray, P. Evans, P. Politzer, Int. J. Quantum Chem. 1990, 37, 271.
75. P. Politzer, J.S. Murray, In Theoretical Biochemistry and Molecular Biophysics: A Comprehensive Survey, Vol. 2, D. L. Beveridge, R. Lavery (eds), Adenine Press, Schenectady, NY, 1992, Chapter 13.
76. P. Sjoberg, J. S. Murray, T. Brinck, P. Evans, P. Politzer, J. Mol. Graphics 1990, 8, 81.
77. H. Hagelin, T. Brinck, M. Berthelot, J. S. Murray, P. Politzer, Can. J. Chem. 1995, 73, 483.
78. T. Brinck, J. S. Murray, P. Politzer, Mol. Phys. 1992, 76, 609.
79. J. S. Murray, P. Lane, P. Politzer, Mol. Phys. 1998, 93, 187.
80. J. S. Murray, F. Abu-Awwad, P. Politzer, L.C. Wilson, A. S. Troupin, R. E. Wall, Int. J. Quantum Chem. 1998, 70, 1137.
81. W. Hussein, C. G. Walker, Z. Peralta-Inga, J. S. Murray, Int. J. Quantum Chem. 2001, 82, 160.
82. O. Galvez Gonzalez, J. S. Murray, Z. Peralta-Inga, P. Politzer, Int. J. Quantum Chem. 2001, 83, 115.
83. Y. Ma, J.S. Murray, P. Politzer, unpublished work.
84. P. Politzer, J.S. Murray, In Recent Research Developments in Biological Applications of Quantum Chemistry Theory, C. Kubli-Garfias (ed.), Research Signpost, Trivandrum, India, 2002, in press.
85. P. Politzer, J.S. Murray, P. Flodmark, J. Phys. Chem. 1996, 100, 5538.
86. J. S. Murray, S.G. Gagarin, P. Politzer, J. Phys. Chem. 1995, 99, 12081.
87. P. Politzer, J.S. Murray, Z. Peralta-Inga, Int. J. Quantum Chem. 2001, 85, 676.
88. J. S. Murray, Z. Peralta-Inga, P. Politzer, Int. J. Quantum Chem. 1999, 75, 267.
89. P. Politzer, J.S. Murray, M. C. Concha, T. Brinck, J. Mol. Struct. (Theochem.) 1993, 281, 107.
90. P. Politzer, J.S. Murray, T. Brinck, P. Lane, in Immunoanalysis of Agrochemicals: Emerging Technologies, Chapter 8, J.O. Nelson, A. E. Karu, R. B. Wong (eds), American Chemical Society, Washington, 1995.