Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria.

Clicks: 409
ID: 55208
2019
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Abstract
Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential protein targets for the chalcones; homology modeling of the predicted targets; molecular docking studies; and experimental validation. Using these models, we prioritized 16 chalcones with potential antiplasmodial activity, for further experimental evaluation. Among them, LabMol-86 and LabMol-87 showed potent antiplasmodial activity against , while LabMol-63 and LabMol-73 were potent inhibitors of progression into mosquito stages. Our results encourage the exploration of chalcones in hit-to-lead optimization studies for tackling malaria.
Reference Key
lima2019chalconesfuture Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Lima, Marilia Nn;Neves, Bruno J;Cassiano, Gustavo C;Gomes, Marcelo N;Tomaz, Kaira Cp;Ferreira, Leticia T;Tavella, Tatyana A;Calit, Juliana;Bargieri, Daniel Y;Muratov, Eugene N;Costa, Fabio Tm;Andrade, Carolina Horta;
Journal Future medicinal chemistry
Year 2019
DOI
10.4155/fmc-2018-0255
URL
Keywords
drug design virtual screening experimental validation • molecular docking • pharmacophore • plasmodium falciparum

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