In silico analysis of the action of saturated, monounsaturated, and polyunsaturated fatty acids against Echinococcus granulosus fatty-acid-binding protein 1 [version 2; peer review: 1 approved, 2 approved with reservations]

In silico analysis of the action of saturated, monounsaturated, and polyunsaturated fatty acids against Echinococcus granulosus fatty-acid-binding protein 1 [version 2; peer review: 1 approved, 2 approved with reservations]

Background The zoonotic infection caused by tapeworms Echinococcus is a neglected tropical disease in poor regions with limited access to suitable sanitary conditions. Hydatid cysts produced by Echinococcus granulosus use fatty-acid-binding proteins (FABP) to obtain the fatty acids and cholesterol n...

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Main Authors: Luis Daniel Goyzueta-Mamani, Berly Cardenas-Pillco, Maria Isabel Herrera Valdivida, Yoan Hidalgo Rosa, Karel Mena-Ulecia, Haruna Luz Barazorda-Ccahuana, Margot Paco-Chipana, Miguel Angel Chavez-Fumagalli
Format: Article
Language:English
Published: F1000 Research Ltd 2024-11-01
Series:F1000Research
Subjects:
Echinococcus granulosus
EgFABP1
fatty acids
gene ontology
quantum mechanics
molecular dynamics simulation
eng
Online Access:https://f1000research.com/articles/13-303/v2
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Summary:Background The zoonotic infection caused by tapeworms Echinococcus is a neglected tropical disease in poor regions with limited access to suitable sanitary conditions. Hydatid cysts produced by Echinococcus granulosus use fatty-acid-binding proteins (FABP) to obtain the fatty acids and cholesterol necessary for their survival from the host. In this work, we analyzed the behaviour of saturated, monounsaturated, and polyunsaturated fatty acids against EgFABP1. Methods We used computational biology and chemistry techniques and binding free energy estimations by molecular mechanics generalized Born surface area (MM/GBSA). Results This research has enabled us to clarify the EgFABP1 isoforms identified in the database, suggesting their potential involvement in diverse cellular activities of Echinococcus granulosus. Conversely, examining the global and local chemical reactivity of 14 fatty acids revealed that liposolubility is contingent upon the degree of unsaturation in the FAs. Additionally, FAs exhibited acceptable levels of oral absorption and bioavailability. The binding of EgFABP1 with FAs analyzed by molecular dynamics simulation showed us that these are highly stable, where the best affinity was with docosahexaenoic acid. Conclusions Our results suggest that the action of fatty acids could play an interesting role in detecting early Echinococcus granulosus.
ISSN:2046-1402

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