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

ABSTRACT: Aim: Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. Methodology: The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential Plasmodium falciparum protein targets for the chalcones; homology modeling of the predicted P. falciparum targets; molecular docking studies; and in vitro experimental validation. Results: Using these models, we prioritized 16 chalcones with potential antiplasmodial activity, for further experimental evaluation. Among them, LabMol-86 and LabMol-87 showed potent in vitro antiplasmodial activity against P. falciparum, while LabMol-63 and LabMol-73 were potent inhibitors of Plasmodium berghei progression into mosquito stages. Conclusion: Our results encourage the exploration of chalcones in hit-to-lead optimization studies for tackling malaria.

SUBMITTER: Lima MN

PROVIDER: S-EPMC7333642 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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

Lima Marilia Nn MN Neves Bruno J BJ Cassiano Gustavo C GC Gomes Marcelo N MN Tomaz Kaira Cp KC Ferreira Leticia T LT Tavella Tatyana A TA Calit Juliana J Bargieri Daniel Y DY Muratov Eugene N EN Costa Fabio Tm FT Andrade Carolina Horta CH

Future medicinal chemistry 20190926 20

Aim: Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. Methodology: The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential Plasmodium falciparum protein targets for the chalcones; homology modeling of the predicted P. falciparum targets; molecular docking studies; and in vitro experimental validation. Results: Using thes ...[more]

PMID: 31556721

Dataset Information

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

Publications

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

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