| Full text | |
| Author(s): |
Santos, Daniela Braz dos
[1]
;
Moreira-Filho, Jose Teofilo
[1, 2]
;
Melo, Amanda de Oliveira
[3]
;
Lemes, Josiel Araujo
[3]
;
Damacena Silva, Luciana
[4]
;
Rocha, Thiago Lopes
[5]
;
Andrade, Carolina Horta
[2]
;
Neves, Bruno Junior
[2]
;
Bezerra, Jose Clecildo Barreto
[1]
Total Authors: 9
|
| Affiliation: | [1] Univ Fed Goias, Inst Patol Trop & Saude Publ, Lab Studies Host Parasite Relationship, Goiania, Go - Brazil
[2] Univ Fed Goias, Fac Farm, LabMol Lab Mol Modeling & Drug Design, Goiania, Go - Brazil
[3] Ctr Univ Anapolis UniEVANGE LICA, Lab Cheminformat, Anapolis, Go - Brazil
[4] Univ Estadual Goias, Lab Host Parasite Interact, Anapolis, Go - Brazil
[5] Univ Fed Goias, Lab Environm Biotechnol & Ecotoxicol, Inst Patol Trop & Saude Publ, Goiania, Go - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | NEW JOURNAL OF CHEMISTRY; v. 44, n. 39, p. 16948-16958, OCT 21 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
Schistosomiasis control in endemic areas depends on several factors, including mass drug delivery programs and interrupting the transmission of disease by controlling the intermediate host snails in the freshwater ecosystem using molluscicides. However, the use of the gold standard molluscicide,i.e., niclosamide, has been considered problematic due to its high cost, toxicity for aquatic organisms, and the emergence of niclosamide-resistant snail populations. In this work, we report thein silicodriven identification of novel naphthoquinone compounds with high molluscicidal activity againstBiomphalaria glabrata. For this purpose, we developed statistically robust and validated shape-based and machine learning models usingB. glabratabioassay compounds data. Using these models, we prioritized fourteen naphthoquinone compounds for furtherin vivotesting against adult, newly-hatched, and embryo ofB. glabratasnails. Among them, compounds3,5,6,7, and12were the best candidates, presenting moderate potency against adult snails (LC50: 28.98-102.24 mu M) and high potency (LC50: 14.52-0.45 mu M) against newly-hatched snails and embryos. To summarize, thein silicoapproach explored here allowed us to discover five new molluscicidal candidates for prospective field studies. (AU) | |
| 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 |