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...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
F1000 Research Ltd
2024-11-01
|
| Series: | F1000Research |
| Subjects: | |
| Online Access: | https://f1000research.com/articles/13-303/v2 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846123671536533504 |
|---|---|
| author | 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 |
| author_facet | 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 |
| author_sort | Luis Daniel Goyzueta-Mamani |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-f32ccbd02fba4a2dba5e57bf314cb403 |
| institution | Kabale University |
| issn | 2046-1402 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | F1000 Research Ltd |
| record_format | Article |
| series | F1000Research |
| spelling | doaj-art-f32ccbd02fba4a2dba5e57bf314cb4032024-12-14T01:00:00ZengF1000 Research LtdF1000Research2046-14022024-11-0113173169In 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]Luis Daniel Goyzueta-Mamani0https://orcid.org/0000-0003-0308-1160Berly Cardenas-Pillco1https://orcid.org/0000-0003-0555-8540Maria Isabel Herrera Valdivida2Yoan Hidalgo Rosa3https://orcid.org/0000-0002-1391-435XKarel Mena-Ulecia4Haruna Luz Barazorda-Ccahuana5https://orcid.org/0000-0001-8791-0506Margot Paco-Chipana6https://orcid.org/0000-0002-2674-4281Miguel Angel Chavez-Fumagalli7https://orcid.org/0000-0002-8394-4802Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruFacultad de Ingeniería, Universidad Finis Terrae, Santiago, Santiago Metropolitan Region, ChileNúcleo de Investigación en Bioproductos y Materiales Avanzados (BIOMA), Universidad Catolica de Temuco, Temuco, Araucania, ChileComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruComputational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Catolica de Santa Maria de Arequipa, Arequipa, Arequipa, 04000, PeruBackground 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.https://f1000research.com/articles/13-303/v2Echinococcus granulosus EgFABP1 fatty acids gene ontology quantum mechanics molecular dynamics simulationeng |
| spellingShingle | 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 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] F1000Research Echinococcus granulosus EgFABP1 fatty acids gene ontology quantum mechanics molecular dynamics simulation eng |
| title | 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] |
| title_full | 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] |
| title_fullStr | 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] |
| title_full_unstemmed | 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] |
| title_short | 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] |
| title_sort | 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 |
| topic | Echinococcus granulosus EgFABP1 fatty acids gene ontology quantum mechanics molecular dynamics simulation eng |
| url | https://f1000research.com/articles/13-303/v2 |
| work_keys_str_mv | AT luisdanielgoyzuetamamani insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT berlycardenaspillco insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT mariaisabelherreravaldivida insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT yoanhidalgorosa insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT karelmenaulecia insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT harunaluzbarazordaccahuana insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT margotpacochipana insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations AT miguelangelchavezfumagalli insilicoanalysisoftheactionofsaturatedmonounsaturatedandpolyunsaturatedfattyacidsagainstechinococcusgranulosusfattyacidbindingprotein1version2peerreview1approved2approvedwithreservations |