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Molecular modelling and quantitative structure-activity relationship studies of anatoxin-a and epibatidine derivatives with affinity to rodent nAChR receptors

Eduardo Borges de Melo, Sidnei Moura e Silva, and Fávero Reisdorfer Paula

Theoretical Medicinal and Environmental Chemistry Laboratory (LQMAT). Department of Pharmacy, Western Paraná State University (UNIOESTE), 2069 Universitária St., 85819110, Cascavel, PR, Brazil



Abstract: Anatoxin-a and epibatidine are natural toxins with a high affinity to nicotinic acetylcholine receptors (nAChR). Nicotinic ligands have the potential to become novel therapeutic agents for various cognitive disorders such as Alzheimer’s and Parkinson’s diseases. The determination of the physicochemical and biological properties of anatoxin-a and epibatidine derivatives is important because these might lead to the development of new cholinergic therapeutic agents. To study these features, the toxins and a set of their derivatives were subjected to a molecular modelling study and QSAR analysis. The structural analyses indicated that the geometric and steric features are important determinants of the compound’s activities. The descriptors selected for the QSAR model also highlighted the roles of the geometric and steric features, together with the importance of electronic features.

Keywords: molecular modelling – anatoxin-a – epibatidine – QSAR

Full paper is available at

DOI: 10.2478/s11696-014-0545-7


Chemical Papers 68 (8) 1121–1131 (2014)

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