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A structural and pharmacological study of alkaloids of Vinca Minor (1991)

Smeyers, Yves G. ; Smeyers, Nadine J. ; Randez, Juan J. ; [et al.]

Springer

Molecular engineering 1 (1991), S. 153-160

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ISSN: 1572-8951

Keywords: Alkaloids of Vinca Minor ; three-dimensional structure determination ; quantum mechanical AM1 calculations ; QSAR study

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The three-dimensional structures of five indole alkaloids of Vinca (Vincamine, Vincamone, Apovincamine, Vincaminol, and Desoxyvincaminol) are determined theoretically and compared with the available experimental data. The main frame of all these compounds presents a similar structure: planar for the indole moiety, and pan-shaped centered on the C-3 atom for the second moiety. From this central atom a particularly active hydrogen atom points downwards. The main structural parameters obtained theoretically are compared with biological activities (arterial blood flow in brain). Some possible active centers, however, are proposed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00420051

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A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists (1991)

Arteca, Gustavo A. ; Hernández-Laguna, Alfonso ; Rández, Juan J. ; [et al.]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 705-716

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The molecular electrostatic potential is an important property for characterizing chemical reactivity and the interactions between biomolecules. A joint description of the molecular electrostatics and the molecular shape in 3-space is more complete than the one provided by only the electrostatics. The characterization of the interrelations between the shape features of a formal “molecular surface” and electrostatic potential is of importance in assessing the degree of similarity within a family of molecules. In this work, we have applied a recently developed topological technique to characterize these aspects of the molecular shape. The approach allows one to calculate simple and concise shape codes which can be used for rationalizing structure-activity correlations. These shape codes are related to topological invariants which characterize the topological structure given to the molecular surface by the electrostatic potential. In this work the molecules of interest are a series of four agonists of the H2-receptor of histamine with very different pharmacological activities. We have analyzed the electrostatics on the fused-sphere (van der Waals) surfaces of these compounds for a number of conformations. Some structural properties and the shape descriptions have been found to correlate with the activity. The results are discussed in the context of the current H2-receptor models.

Additional Material: 4 Ill.