Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/243499
Type: Artigo
Title: Computational biology tools for identifying specific ligand binding residues for novel agrochemical and drug design
Author: Neshich, Izabella Agostinho Pena
Nishimura, Leticia
Moraes, Fabio Rogério de
Salim, Jose Augusto
Villalta-Romero, Fabian
Borro, Luiz
Yano, Inacio Henrique
Mazoni, Ivan
Tasic, Ljubica
Jardine, Jose Gilberto
Neshich, Goran
Abstract: The term "agrochemicals" is used in its generic form to represent a spectrum of pesticides, such as insecticides, fungicides or bactericides. They contain active components designed for optimized pest management and control, therefore allowing for economically sound and labor efficient agricultural production. A "drug" on the other side is a term that is used for compounds designed for controlling human diseases. Although drugs are subjected to much more severe testing and regulation procedures before reaching the market, they might contain exactly the same active ingredient as certain agrochemicals, what is the case described in present work, showing how a small chemical compound might be used to control pathogenicity of Gram negative bacteria Xylella fastidiosa which devastates citrus plantations, as well as for control of, for example, meningitis in humans. It is also clear that so far the production of new agrochemicals is not benefiting as much from the in silico new chemical compound identification/discovery as pharmaceutical production. Rational drug design crucially depends on detailed knowledge of structural information about the receptor (target protein) and the ligand (drug/agrochemical). The interaction between the two molecules is the subject of analysis that aims to understand relationship between structure and function, mainly deciphering some fundamental elements of the nanoenvironment where the interaction occurs. In this work we will emphasize the role of understanding nanoenvironmental factors that guide recognition and interaction of target protein and its function modifier, an agrochemical or a drug. The repertoire of nanoenvironment descriptors is used for two selected and specific cases we have approached in order to offer a technological solution for some very important problems that needs special attention in agriculture: elimination of pathogenicity of a bacterium which is attacking citrus plants and formulation of a new fungicide. Finally, we also briefly describe a workflow which might be useful when research requires that model structures of target proteins are firstly generated (starting from genome sequences), followed by identification of ligand-target sites at the surface of those modeled structures, then application of procedures that adequately prepare both protein and ligand structures (the latter also involving filtration that satisfies acceptable adsorption/desorption/metabolism/excretion/toxicity [ADMET] parameters) for virtual high throughput screening (involving docking of ligands to indicated sites) and terminating by ranking of best pairs: target protein with selected ligand.
The term “agrochemicals” is used in its generic form to represent a spectrum of pesticides, such as insecticides, fungicides or bactericides. They contain active components designed for optimized pest management and control, therefore allowing for economi
Subject: Interação proteina-ligante
Agrotóxicos
Xylella fastidiosa
Planejamento racional de fármacos
Country: Emirados Árabes Unidos
Editor: Bentham Science
Citation: Computational Biology Tools For Identifying Specific Ligand Binding Residues For Novel Agrochemical And Drug Design. Bentham Science Publ Ltd, v. 16, p. 701-717 2015.
Rights: fechado
Identifier DOI: 10.2174/1389203716666150505234923
Address: http://www.eurekaselect.com/131035/article
Date Issue: 2015
Appears in Collections:IQ - Artigos e Outros Documentos
FEEC - Artigos e Outros Documentos

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