Artículos de revistas
An Investigation Of The Electronic Structure Of The Antitumor Drug Ellipticine And Its Derivatives. Part I. Geometrical Am1 Study
Registro en:
Journal Of Molecular Structure: Theochem. , v. 253, n. C, p. 319 - 332, 1992.
1661280
10.1016/0166-1280(92)87117-I
2-s2.0-0005515641
Autor
Dantas S.O.
Lavarda F.C.
Galvao D.S.
Laks B.
Institución
Resumen
Ellipticine and its derivatives are a class of molecules that show antitumor and cytotoxic activity with a multimodal mechanism of action. In this paper we report a preliminary Austin Method One (AM1) study of ellipticine and some molecules derived from it. We have observed a relationship between charge density distribution and biological selectivity. A mechanism that could improve cytotoxic activity is proposed. © 1992. 253 C 319 332 Courseille, Busetta, Hospital, Structure cristalline et moléculaire du diméthyl-5,11-6H-pyrido[4,3-b]carbazole (ellipticine) (1974) Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 30, p. 2628 Sizum, Auclair, Lescot, Paoletti, Perly, Fennandjian, (1988) Biopolymers, 27, p. 1096 Auclair, (1987) Arch. Biochem. Biophys., 259, p. 1 Kohn, Ross, Glaubiger, (1979) Antibiotics, 2, p. 195. , F.E. Hahn, Springer-Verlag, Berlin Le Pecq, (1971) Methods of Biochemical Analysis, 20, p. 41. , Interscience, New York Ross, Glaubiger, Kohn, (1978) Biochim. Biophys. Acta, 519, p. 23 Dewar, Zoebisch, Healy, Stewart, (1985) J. Am. Chem. Soc., 107, p. 3902 dos Santos, Gaivão, Laks, Dezotti, de Paoli, (1990) Chem. Phys., 144, p. 103 dos Santos, Galvão, Laks, dos Santos, Effects of geometrical disorder on the electronic structure of alkyl-substituted polythiophenes (1991) Synthetic Metals, 43, p. 3521 Higgins, Thomson, Thiel, Comparison of semiempirical MO methods for open-shell systems (1988) Journal of Computational Chemistry, 9, p. 702 Aggarwal, Neidle, Sainsbury, Nucleic acid binding drugs. IX. The structures of 5-n-butyl-11-demethylellipticine, C19H18N2, and 9-methoxyellipticine, C18H16N2O (1983) Acta Crystallographica Section C Crystal Structure Communications, 39, p. 631 mopac, QCPE program No. 560, Version 5.01, Bloomington, INSerocco, Tomasi, (1973) Top. Curr. Chem., 42, p. 95 Lavery, Pullman, The Dependence of the Surface Electrostatic Potential of B-DNA on Environmental Factors (1985) Journal of Biomolecular Structure and Dynamics, 24, p. 1021 Politzer, Truhlar, (1981) Chemical Applications of Atomic and Molecular Electrostatic Calculations, , Plenum, New York Ferenczy, Reynolds, Richards, Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values (1990) Journal of Computational Chemistry, 11, p. 159 Luque, Illas, Orozco, Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction (1990) Journal of Computational Chemistry, 11, p. 416 Ridley, Zerner, (1973) Theor. Chim. Acta, 32, p. 111 Ridley, Zerner, (1976) Theor. Chim. Acta, 42, p. 223