Computational biology tools in design of an agrochemical against Xyllela fastidiosa.

Xylella fastidiosa is a Gram-negative, non-flagellated bacterium that causes CVC in citrus and Pierce?s disease in grapevines. The CVC affects 40% of the 200 million orange trees in São Paulo state. It colonizes the xylem vessels of the plants, blocking the water and nutrient flows. PilT protein is a part of the motility system and very important for Xyllela pathogenicity and our protein target for drug design. Computational biology tools were used to design the compound able to inhibit the formation of the PilT hexamer, leading to loss of Xyllela pathogenicity. This approach could be employed in the development of new inhibitors against different targets belonging to the same protein family of PilT

Computational Biology tools in design of an agrochemical against Xylella fastidiosa.

Since its pathogenicity is related to bacterial motility, the protein PilT from the twitching motility system has been chosen as the host target. Using rational drug design, based on a detailed comprehension of the protein host structure, small molecules were designed in order to block the activity of the protein and provoke the loss of the bacterium pathogenicity.C.016