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7439188 
Journal Article 
An ab initio study of the guanidinium groups in saxitoxin 
Sapse, AM; Rothchild, R; Rhee, K 
2006 
Yes 
Journal of Molecular Modeling
ISSN: 1610-2940
EISSN: 0948-5023 
12 
2 
140-145 
English 
16283117 
WOS:000234444400002 
Quantum chemical (Hartree-Fock) calculations were performed on neutral and protonated saxitoxin in order to obtain optimum geometries, rotational energy barriers for the guanidinium ions and proton affinities. For comparison purposes, as model compounds, guanidinium systems in five and six membered rings were also investigated. In addition, DFT (B3LYP) calculations with the 6-31G** basis set were performed and the sodium affinities of the guanidinium groups in saxitoxin were obtained. It was concluded that the inhibition of the sodium channels by the saxitoxin is due to the interaction of the guanidinium group with carboxylate groups from the wall of the channel and not to the binding of the sodium ions. 
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