Molecular modelling and quantitative structure-activity relationship studies of anatoxin-a and epibatidine derivatives with affinity to rodent nAChR receptors
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Eduardo Melo
,
Sidnei Moura e Silva
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.
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Artikel in diesem Heft
- Recent advances in application of liquid-based micro-extraction: A review
- Determination of nitrites and nitrates in drinking water using capillary electrophoresis
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- Effect of anions on the structure and catalytic properties of a La-doped Cu-Mn catalyst in the water-gas shift reaction
- Effect of apple pomace powder addition on farinographic properties of wheat dough and biscuits quality
- Influence of caffeine and temperature on corrosion-resistance of CoCrMo alloy
- Cetyltrimethylammonium bromide- and ethylene glycol-assisted preparation of mono-dispersed indium oxide nanoparticles using hydrothermal method
- Sol-gel synthesis, characterisation, and photocatalytic activity of porous spinel Co3O4 nanosheets
- Solvent-free synthesis of β-enamino ketones and esters catalysed by recyclable iron(III) triflate
- Potassium phthalimide-catalysed one-pot multi-component reaction for efficient synthesis of amino-benzochromenes in aqueous media
- Organocatalytic SOMO reactions of copper(I)-acetylide and alkylindium compounds with aldehydes
- Molecular modelling and quantitative structure-activity relationship studies of anatoxin-a and epibatidine derivatives with affinity to rodent nAChR receptors
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