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Exploring molecular dynamics for the development of bio-based hybrid molecules with applications in coloring and preservation

2024Póster em conferência Acesso aberto
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datacite.subject.fosCiências Agrárias::Biotecnologia Agrária e Alimentar
datacite.subject.sdg12:Produção e Consumo Sustentáveis
datacite.subject.sdg03:Saúde de Qualidade
dc.contributor.authorNovais, Cláudia
dc.contributor.authorSousa, Sérgio F.
dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorSantos-Buelga, Celestino
dc.contributor.authorPereira, Carla
dc.date.accessioned2025-06-17T10:39:34Z
dc.date.available2025-06-17T10:39:34Z
dc.date.issued2024
dc.description.abstractAlthough substantial progress has been made in food additives, ongoing controversies surrounding some of them have driven research into the next generation of safer and healthier options. These additives can come from natural sources and confer health benefits beyond coloring or preserving, among others. However, issues of stability, sustainability, and cost effectiveness often constitute limiting factors, highlighting the need for innovative solutions [1] Non-covalent complexation is a natural process and a crucial mechanism for stabilizing and enhancing blue, violet, and red colors in flowers, vegetables, and fruits. In this context, copigmentation with antioxidant and antimicrobial molecules can be explored. New cheminformatics tools and models can be used to support the development of unique dual function hybrid compounds by predicting and verifying experimental results in order to develop new bio-based molecules as the next generation of food additives [2]. For that purpose, molecular dynamics (MD) simulations were conducted to evaluate the interaction between several natural molecules, used as colorants, and two natural antioxidants (ascorbic acid and α-tocopherol) by calculating their binding affinity (ΔG). System minimizations were performed using the Sander program from the AMBER18 software package. For the equilibrium and production phases, PMEMD was used, followed by analysis using CPPTRAJ, both from the AMBER18 software package. Among all colorants, the interaction with the antioxidant showing the highest average ΔG was α-tocopherol, particularly notable in the case of curcumin (-10.02). For ascorbic acid, the ΔG values were around zero. Based on these results, further studies will be performed to assess the potential hybridization between the curcumin molecule and α-tocopherol, as also the effectiveness of the hybrid as a dual-function additive.eng
dc.identifier.citationNovais, Cláudia; Sousa, Sérgio F.; Abreu, Rui M.V; Santos-Buelga, Celestino; Pereira, Carla (2024). Exploring molecular dynamics for the development of bio-based hybrid molecules with applications in coloring and preservation. In Lillian Barros; Alexandre Gonçalves; Ermelinda Silva; Natacha Pinto; Bárbara Matias (Eds.) International Conference on Sustainable Foods: Achieving the Sustainable Development Goals. Bragança. ISBN 978-972-745-339-9
dc.identifier.isbn978-972-745-339-9
dc.identifier.urihttp://hdl.handle.net/10198/34606
dc.language.isoeng
dc.peerreviewedyes
dc.publisherMORE – Laboratório Colaborativo Montanhas de Investigação
dc.relationMountain Research Center
dc.relationMountain Research Center
dc.relationAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
dc.relationDUAL - Dual function hybrid molecules as the next generation of sustainable bio-based additives
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectNatural food additives
dc.subjectColorants
dc.subjectPreservatives
dc.subjectCopigmentation
dc.subjectMolecular dynamics
dc.titleExploring molecular dynamics for the development of bio-based hybrid molecules with applications in coloring and preservationeng
dc.typeconference poster
dspace.entity.typePublication
oaire.awardTitleMountain Research Center
oaire.awardTitleMountain Research Center
oaire.awardTitleAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
oaire.awardTitleDUAL - Dual function hybrid molecules as the next generation of sustainable bio-based additives
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0007%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//2021.05369.BD/PT
oaire.citation.conferenceDate2024-07-24
oaire.citation.conferencePlaceBragança
oaire.citation.endPage68
oaire.citation.startPage68
oaire.citation.titleInternational Conference on Sustainable Foods: Achieving the Sustainable Development Goals
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameNovais
person.familyNameAbreu
person.familyNamePereira
person.givenNameCláudia
person.givenNameRui M.V.
person.givenNameCarla
person.identifier1415151
person.identifier.ciencia-id3215-1A69-9471
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-idEF10-2739-2B70
person.identifier.orcid0000-0003-0748-5082
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0003-0093-771X
person.identifier.ridK-1629-2016
person.identifier.scopus-author-id7003290613
person.identifier.scopus-author-id55627876424
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
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