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Computational Insights into the Impact of NonSynonymous Mutations in the ABC Transporter Gene of Apis mellifera

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datacite.subject.fosCiências Agrárias::Biotecnologia Agrária e Alimentar
datacite.subject.fosEngenharia e Tecnologia::Engenharia Eletrotécnica, Eletrónica e Informática
datacite.subject.fosCiências Naturais::Ciências da Terra e do Ambiente
datacite.subject.sdg04:Educação de Qualidade
datacite.subject.sdg13:Ação Climática
datacite.subject.sdg15:Proteger a Vida Terrestre
dc.contributor.authorBashir, Sana
dc.contributor.authorLi, Fernanda
dc.contributor.authorShiraishi, Carlos S.H.
dc.contributor.authorYounes, Sarra Bin
dc.contributor.authorYadró Garcia, Carlos A.
dc.contributor.authorBarbosa, Daniela
dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorRufino, José
dc.contributor.authorPinto, M. Alice
dc.contributor.authorHenriques, Dora
dc.date.accessioned2026-02-13T14:59:30Z
dc.date.available2026-02-13T14:59:30Z
dc.date.issued2025
dc.description.abstractNon-synonymous mutations lead to amino acid substitutions that can affect a protein’s structure and function, thereby influencing biological processes such as detoxification. ATP-binding cassette (ABC) transporters (an important superfamily of detoxification genes) play a critical role in the efflux of toxic compounds in honey bees (Apis mellifera), essential for their survival in environments exposed to natural and synthetic xenobiotics. In this study, non-synonymous mutations in 21 ABC transporter genes were identified. Then, computational tools were employed to investigate the structural and functional consequences of a non-synonymous mutation in the protein encoded by the ABC transporter gene LOC411997. Protein structures were generated from a FASTA file using AlphaFold3, converted from mmCIF to PDB format, and visualised in PyMOL, where mutations were introduced. Functional site predictions were performed using Proteins Plus, and molecular dynamics simulations were conducted in YASARA to assess stability and conformational changes. Our findings suggest that a mutation that replaces threonine with isoleucine alters the protein dynamics by modifying its energy landscape and stability. The total potential energy of the wild-type protein was calculated as -3,640,842 kcal/mol. In contrast, this value increased to -3,443,695 kcal/mol for the mutant protein. This difference suggests that the mutation may affect conformation, flexibility, and biological function of the protein encoded by the ABC transporter gene LOC411997. Understanding these conformational changes at the molecular level will contribute to strategies for improving honey bee’s resilience and conservation.eng
dc.identifier.citationBashir, Sana; Li, Fernanda; Shiraishi, Carlos S.H.; Younes, Sarra Bin; Yadró Garcia, Carlos A.; Barbosa, Daniela; Abreu, Rui M.V.; Rufino, José; Pinto, M. Alice; Henriques, Dora (2025). Computational Insights into the Impact of NonSynonymous Mutations in the ABC Transporter Gene of Apis mellifera. VI International Conference of the Portuguese Society of Genetics. p. 73
dc.identifier.urihttp://hdl.handle.net/10198/35746
dc.language.isoeng
dc.peerreviewedyes
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectATP-binding cassette (ABC)
dc.subjectApis mellifera
dc.titleComputational Insights into the Impact of NonSynonymous Mutations in the ABC Transporter Gene of Apis melliferaeng
dc.typeconference object
dspace.entity.typePublication
oaire.citation.conferenceDate2025-06-05
oaire.citation.startPage73
oaire.citation.titleVI International Conference of the Portuguese Society of Genetics
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameLi
person.familyNameShiraishi
person.familyNameYadró Garcia
person.familyNameAbreu
person.familyNameRufino
person.familyNamePinto
person.familyNameHenriques
person.givenNameFernanda
person.givenNameCarlos S.H.
person.givenNameCarlos A.
person.givenNameRui M.V.
person.givenNameJosé
person.givenNameM. Alice
person.givenNameDora
person.identifier.ciencia-idF115-6760-0EBB
person.identifier.ciencia-id6C11-86D5-73AE
person.identifier.ciencia-idF71F-B08E-EC39
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-idC414-F47F-6323
person.identifier.ciencia-idF814-A1D0-8318
person.identifier.ciencia-id291F-986F-07DA
person.identifier.orcid0000-0003-0466-355X
person.identifier.orcid0000-0002-4174-8985
person.identifier.orcid0000-0002-6916-3647
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0002-1344-8264
person.identifier.orcid0000-0001-9663-8399
person.identifier.orcid0000-0001-7530-682X
person.identifier.scopus-author-id7003290613
person.identifier.scopus-author-id55947199100
person.identifier.scopus-author-id8085507800
person.identifier.scopus-author-id55761737300
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