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Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists

1988; Elsevier BV; Volume: 6; Issue: 1 Linguagem: Inglês

10.1016/0263-7855(88)80061-4

1873-4278

Gustavo A. Arteca, Victoria B. Jammal, Paul G. Mezey, Janardan Yadav, Mark A. Hermsmeier, Tamara Gund,

Molecular spectroscopy and chirality

In drug design, the usual strategy involves characterizing and comparing the shapes of molecules. We apply a simple method to accomplish this goal: determining the symmetry-independent shape groups (homology groups of algebraic topology) of a molecular surface. In this paper, we have adapted the method to describing the interrelation between Van der Waals and electrostatic potential surfaces. We describe rigorously the shape features in a series of molecules by using specific ranges of electrostatic potential over a Van der Waals surface. We consider a series of four nicotinic agonists as an example and discuss their expected activities as potential drugs on the basis of the shape similarities found.