IN SILICO PROSPECTING INHIBITORS GLUTAREDOXIN A1 OF CORYNEBACTERIUM PSEUDOTUBERCULOSIS

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Biophysics
  • Keywords: Homology modeling; molecular dynamics; Virtual Screening;

Authors:

  • 1 Universidade Federal de Mato Grosso do Sul
  • 2 Universidade Federal do Tocantins

IN SILICO PROSPECTING INHIBITORS GLUTAREDOXIN A1 OF CORYNEBACTERIUM PSEUDOTUBERCULOSIS

Charlene Marcondes Avelar

Universidade Federal de Mato Grosso do Sul

Abstract

Caseous lymphadenitis (CL) is an infectious disease caused by the pathogenic microorganism Corynebacterium pseudotuberculosis (Cp) and causes great economic losses in livestock farming worldwide.

In this context, when understanding the aspects of bacterial defenses, in silico approaches can assist in inhibition strategies of this mechanism.

In summary, the present work aims to search for possible inhibitors of the GrxA1 protein of C. pseudotuberculosis, through computational simulations by Molecular Dynamics (DM) and Virtual Screening (VS).

The three-dimensional structure of GrxA1 was constructed by homology in its active form and, in sequence, simulated for 200 ns with the DM technique.

In the second stage, using molecular docking and Virtual Screening, we found a total of 26 molecules with the potential inhibitor of GrxA1.

Although still in the preliminary phase, the study paves the way for the development of new medicines and biotechnological applications, contributing to assist in the treatment and/or cure of Caseous Lymphadenitis, thus generating great interest for this sector of the economy.

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Author

Charlene Marcondes Avelar

Olá Vinícius,

O pH ótimo da proteína é esse 7.4, essa referência foi encontrada em um artigo experimental. Iremos fazer Dinamica Molecular com os 26 compostos, para uma análise do detalhamento do acoplamento proteína/ligante e depois partimos para a otimização somente com as interações de melhores resultados.

Vinícius Bonatto

Oi Charlene, muito obrigado pela resposta, ficou bem claro. Abraços.