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Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria.
- Source :
-
Future medicinal chemistry [Future Med Chem] 2019 Oct; Vol. 11 (20), pp. 2635-2646. Date of Electronic Publication: 2019 Sep 26. - Publication Year :
- 2019
-
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.
Details
- Language :
- English
- ISSN :
- 1756-8927
- Volume :
- 11
- Issue :
- 20
- Database :
- MEDLINE
- Journal :
- Future medicinal chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 31556721
- Full Text :
- https://doi.org/10.4155/fmc-2018-0255