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Description
Sulfonylureas (SU) are group of substituted urea herbicides, primarily used for the control of weeds (annual and perennial) in early growth stages of cultivations. Structurally they consist a sulfonyl group (-S(=O)2) (Fig. 1). The side chains (R1 and R2) distinguish various sulfonylureas, such as pyrimidinyl-sulfonylureas and the triazinyl-sulfonylureas.
Figure 1. Structural formula of sulfonylurea compounds
SwissADME is a web tool designed for predicting pharmacokinetics parameters, which can be used for pesticides. The BOILED-Egg (Brain or Intestinal Estimated permeation) method, as part of SwissADME tool, can predict the transfer of drugs across the blood-brain barrier with high accuracy.
The BOILED-Egg graph was applied for investigated pyrimidinyl-sulfonylureas and the triazinyl-sulfonylureas. The BOILED-Egg allows for intuitive evaluation of passive gastrointestinal absorption and blood-brain penetration (BBB) in function of the position of the molecules in the WLOGP (a purely atomistic method based on Wildman and Crippen's piecewise system of the octanol-water distribution coefficient (log P) used as a measure of lipophilicity)-versus-TPSA (topological polar surface area) referential in the SwissADME a web tool. In BOILED-Egg graph, the yellow area represents the transition to the blood-brain barrier (BBB), and the white area represents the absorption in the gastrointestinal system (AGS).
Our results showed that a large proportion of studded herbicides (> 92.59%) is predicted to be low absorbed by the human gastro-intestinal tract (gray region). Only sulfometuron methyl and chlorsulfuron are high possibility of passive absorption by the gastrointestinal tract (white region).
Keywords: pesticides, SwissADME, BOILED-Egg graph, sulfonylureas
