Chemistry Central journal · 2013
Structure-based drug design studies of UDP-N-acetylglucosamine pyrophosphosrylase, a key enzyme for the control of witches' broom disease.
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Junior Manoelito C Santos, de Assis Sandra Aparecida, Góes-Neto Aristóteles, Duarte Angelo Amâncio, Alves Ricardo José, Junior Moacyr Comar, Taranto Alex Gutterres
Аннотация
BACKGROUND: The witches' broom disease is a plague caused by Moniliophthora perniciosa in the Theobroma cacao, which has been reducing the cocoa production since 1989. This issue motivated a genome project that has showing several new molecular targets, which can be developed inhibitors in order to control the plague. Among the molecular targets obtained, the UDP-N-acetylglucosamine pyrophosphorylase (UNAcP) is a key enzyme to construct the fungal cell wall. The inhibition of this enzyme results in the fungal cell death.
RESULTS: The results show that the molecular recognition of the enzyme with the substrates occurs mainly by hydrogen bonds between ligands and Arg116, Arg383, Gly381, and Lys408 amino acids; and few hydrophobic interactions with Tyr382 and Lys123 residues.
CONCLUSIONS: Among the compounds analyzed, the NAG5 showed the best binding energy (-95.2 kcal/mol). The next steps for the control of witches' broom plague involve the synthesis and biological evaluation of these compounds, which are in progress.
RESULTS: The results show that the molecular recognition of the enzyme with the substrates occurs mainly by hydrogen bonds between ligands and Arg116, Arg383, Gly381, and Lys408 amino acids; and few hydrophobic interactions with Tyr382 and Lys123 residues.
CONCLUSIONS: Among the compounds analyzed, the NAG5 showed the best binding energy (-95.2 kcal/mol). The next steps for the control of witches' broom plague involve the synthesis and biological evaluation of these compounds, which are in progress.