Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks
1996; Elsevier BV; Volume: 14; Issue: 4 Linguagem: Inglês
10.1016/s0263-7855(96)00060-4
ISSN1873-4278
AutoresUlrike Holzgrabe, Markus Wagener, Johann Gasteiger,
Tópico(s)Computational Drug Discovery Methods
ResumoSimilarities in the molecular structure and surface properties of the allosteric modulators of muscarinic receptors, alcuronium, gallamine, tubocurarine, and the hexamethonium compound W84, a well-known pharmacological tool, are explored. The analysis of the molecular electrostatic potential (MEP) as well as of the shape of the molecular surface is performed by self-organizing neural networks. A distorted sandwich conformation of W84 is suggested to be the active form. The importance of the MEP for binding of these compounds could be established.
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