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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
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Lima, Marilia N. N. [1] ; Neves, Bruno J. [1, 2] ; Cassiano, Gustavo C. [3] ; Gomes, Marcelo N. [1, 4, 5] ; Tomaz, Kaira C. P. [3] ; Ferreira, Leticia T. [3] ; Tavella, Tatyana A. [3] ; Calit, Juliana [6] ; Bargieri, Daniel Y. [6] ; Muratov, Eugene N. [7, 8] ; Costa, Fabio T. M. [3] ; Andrade, Carolina Horta [3, 1]
Total Authors: 12
Affiliation:
[1] Univ Fed Goias, Fac Pharm, Lab Mol Modeling & Drug Design, LabMol, Rua 240, Qd 87, BR-74605170 Goiania, Go - Brazil
[2] Univ Ctr Anapolis UniEVANGEL, Lab Cheminformat, BR-75083515 Anapolis, Go - Brazil
[3] Univ Estadual Campinas, Prof Dr Luiz da Jacintho Silva Dept Genet Evolut, Lab Trop Dis, Inst Biol, BR-13083970 Campinas, SP - Brazil
[4] FAMA, Metropolitan Coll Anapolis, BR-75064780 Anapolis, Go - Brazil
[5] InSiChem Drug Discovery, BR-75132903 Anapolis, Go - Brazil
[6] Univ Sao Paulo, Inst Biomed Sci, Dept Parasitol, Sao Paulo, SP - Brazil
[7] Univ N Carolina, Eshelman Sch Pharm, Div Chem Biol & Med Chem, Lab Mol Modeling, Chapel Hill, NC 27955 - USA
[8] Odessa Natl Polytech Univ, Dept Chem Technol, UA-65000 Odessa - Ukraine
Total Affiliations: 8
Document type: Journal article
Source: Future Medicinal Chemistry; v. 11, n. 20, p. 2635-2646, OCT 2019.
Web of Science Citations: 0
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 Plasodium berghei progression into mosquito stages. Conclusion: Our results encourage the exploration of chalcones in hit-to-lead optimization studies for tackling malaria. {[}GRAPHICS] . (AU)

FAPESP's process: 17/02031-1 - Evaluation of the antimalarial potential of Epirubicin (4'-epidoxorubicin)
Grantee:Letícia Tiburcio Ferreira
Support Opportunities: Scholarships in Brazil - Master
FAPESP's process: 13/13119-6 - Cell biology and molecular genetics of hemoparasites
Grantee:Daniel Youssef Bargieri
Support Opportunities: Research Grants - Young Investigators Grants
FAPESP's process: 17/02353-9 - Bioinformatics, Chemiogenomics and Chemioinformatics applied to the Discovery of New Drugs and Biotechnological Products
Grantee:Fabio Trindade Maranhão Costa
Support Opportunities: Research Grants - Visiting Researcher Grant - Brazil
FAPESP's process: 17/18611-7 - Development of new tools for search and validation of molecular targets for therapy against Plasmodium vivax
Grantee:Fabio Trindade Maranhão Costa
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 12/16525-2 - Plasmodium vivax: pathogenesis and infectivity
Grantee:Fabio Trindade Maranhão Costa
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 18/24878-9 - Search for Plasmodium transmission-blocking compounds using new experimental models
Grantee:Juliana Calit Paim
Support Opportunities: Scholarships in Brazil - Doctorate (Direct)