2024-09-122024-09-122019LIMA, Marilia N. N. et al. Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria. Future Medicinal Chemistry, London, v. 11, n. 20, p. 2635-2646, 2019. DOI: 10.4155/fmc-2018-0255. Disponível em: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7333642/. Acesso em: 10 set. 2024.1756-8919e- 1756-8927https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7333642/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.engAcesso RestritoDrug designExperimental validationMolecular dockingPpharmacophorePlasmodium falciparumVirtual screeningChalcones as a basis for computer-aided drug design: innovative approaches to tackle malariaArtigo10.4155/fmc-2018-0255.