Neurotoxicity of Pesticides: The Roadmap for the Cubic Mode of Action.

摘要: Pesticides are used today on a planetary-wide scale. The rising need for substances with this biological activity due to an increasing consumption of agricultural and animal products the development urban areas makes chemical industry constantly investigate new molecules or improve physicochemical characteristics, increase activities toxicity profiles already known ones. Molecular databases increasingly accessible in vitro vivo bioavailability studies. In context, structure-activity studies, by their silico - cerebro methods, precede studies plants experimental animals because they can indicate trends statistical methods models expressed as mathematical equations graphical correlations, so direction study be developed another abandoned, saving financial resources, time laboratory animals. Following line research present paper reviews Structure-Activity Relationship (SAR) proposes correlation between topological connectivity index made result performed 11 organophosphate compounds, randomly chosen, basic structure including Phosphorus atom double bounded Oxygen Sulfur one having three other simple covalent bonds two alkoxy (-methoxy -ethoxy) groups functional group different from groups. were packed cubic consisting adjacent cubes, respecting principle efficiency, that occupying minimal space structure, method was called Clef Method. central selected Wiener index, since it possible way discuss adjacencies nodes graphs corresponding compounds structure; accordingly, "three dimensional" variants these indices could considered further studying qualitative-quantitative relationships specific molecule-enzyme interaction complexes, weights (nodal contributions total molecular graph) biochemical reactivity some atoms. Finally, when passing SAR Q(uantitative)-SAR especially advanced molecule (Clef Method) its good assessment (neuro)toxicity studied inhibitory effect target enzyme acetylcholinesterase, seen predictability analogue ensured, facilitating experiments improving usage pesticides.