Molecular modeling of sigma receptor ligands: A model of binding based on conformational and electrostatic considerations

Tamara Gund1, Kanhiya L. Shukla1, Tsung‐Ping Su2
1Department of Chemistry, Chemical Engineering and Environmental Science, New Jersey Institute of Technology, Newark, USA
2Addiction Research Center, National Institute on Drug Abuse, Baltimore, USA

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W.R. Martin, C.G. Ea, J.A. Thompson, R.E. Huppler and P.E. Gilbert, J. Pharmacol. Exp. Ther. 197 (1976) 517.

A.S. Keats and J. Telford, in:Molecular Modification in Drug Design: Advances in Chemistry, ed. R.F. Gould (Amer. Chem. Soc., Washington, DC, 1967), p. 170.

C.A. Haertzen, Psychopharmacologia 18 (1970) 366.

J.H. Jaffe and W.R. Martin, in:The Pharmacological Basis of Therapeutics, ed. A.G. Gilman, L.S. Goodman and A. Gilman (Macmillan, New York, 1980), p. 494.

S.R. Zukin and R.S. Zukin, Proc. Natl. Acad. Sci. 76 (1979) 5372;

J.P. Vincent, B. Kartalovski, P. Geneste, J.M. Kamenka and M. Lazdinski, Proc. Natl. Acad. Sci. 76 (1979) 4678;

TP. Su, J. Pharmacol. Exp. Ther. 223 (1982) 284;

R. Quirion, R. Chicheportiche, P.C. Contreras, K.M. Johnson, D. Lodges, S.W. Tam, J.H. Woods and S.R. Zukin, Trends in Neuroscience 10 (1987) 444.

E.H.F. Wong, J.A. Kemp, T. Priestley, A.R. Knight, G.N. Woodruff and L. Iversen, Proc. Natl. Acad. Sci. 83 (1986) 7104.

E.W. Weber, M. Sonders, m. Quarum, S. McLean, S. Pou and J.F.W. Keana, Proc. Natl. Acad. Sci. USA Neurobiology 83 (1986) 8784.

B.G. Campbell, D.H. Bobker, F.M. Leslie, I.N. Mefford and E. Weber, Eur. J. Pharmacol. 138 (1987) 447.

B.L. Largent, A.L. Gundlack and S.H. Snyder, Proc. Natl. Acad. Sci. USA 81 (1984) 4983.

D.T. Manallack, P.M. Beart and A.L. Gundlack, TIPS (1986)448.

B.L. Largent, H. Wikstrom, L. Gundlack and S.H. Snyder, Mol. Pharmacol. 32 (1987) 772.

B.L. Largent, H. Wikstrom, A.M. Snowman and S.H. Snyder, Eur. J. Pharmacol. 155 (1988) 345.

T.P. Su, E.D. London and J.H. Jaffe, Science 240 (1988) 219?221.

D.T. Manallack, M.G. Wong, M. Costa, P.R. Andrews and P.M. Beart, Mol. Pharmacol. 34 (1988) 863.

D.T. Mannallack and P.M. Beart, Eur. J. Chem. 144 (1987) 231.

T.P. Su, K. Shukla and T. Gund,Ciba Foundation Symp. 153 on Steroid and Neuronal Activity, ed. D.J. Chadwick (Wiley, Chichester, UK, 1990).

G.M. Smith and D.F. Veber, Biochem. Biophys. Res. Com. 134 (1986) 907.

N.L. Allinger and Y.H. Yuh, Quantum Chemistry Program Exchange, Program No. 395 (1980).

U. Burkert and N.L. Allinger,Molecular Mechanics, ACS Monograph 177 (1982), p. 1.

TRIPOS Associates, St. Louis, MO, USA.

Chemical Design, Oxford, UK.

ARCHEM: M. Hermsmeier and T.M. Gund, J. Mol. Graphics 7 (1989) 150?156.

C.E. Spivak, T.M. Gund, R.F. Liang and J.A. Waters, Eur. J. Pharmacol. 120 (1986) 127;

J.A. Waters, C.E. Spivak, M. Hermsmeier, J.S. Yadav, R.F. Liang and T.M. Gund, J. Med. Chem. 31 (1988) 545;

J.A. Waters, C.E. Spivak, M. Hermsmeier, J.S. Yadav, W.C. Shang and T.M. Gund, J. Med. Chem., 32 (1989) 529;

Review: T.M. Gund and P.H. Gund,Molecular Structures and Energetics, Vol. 4, ed. J. Liebman and A. Greenberg (VCH Publ., 1986), p. 319.

M.J.S. Dewar, University of Texas, Houston, TX, MOPAC program available from the Quantum Chemistry Program Exchange.

P. Politzer,Chemical Applications of Atomic and Molecular Electrostatic Potentials, ed. P. Politzer and D.G. Truhbar Plenum, New York, 1981), p. 1.

J.S. Binkely, R.A. Whiteside, R. Kirshnan, R. Seeger, DJ. Defrees, H.B. Schlegel, S. Topiol, L.R. Kahn and J.A. Pople, Gaussian 80, QCPE (1980), Bull. 2 (1982) 17.

U.C. Singh and P. Kollman, Gaussian 80, CUSF QCPE, Program.

J.S. Yadav, M. Hermsmeier and T. Gund, Int. J. Quant. Chem. Quant. Biol. Symp. 16 (1989) 101.

D. Taylor, Bristol-Myers Pharmaceutical Corp. private communication.