In silico methods applied in food chemistry: A short review with bitter and Mutagenic compounds

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dc.contributor.authorScotti L.
dc.contributor.authorIshiki H.
dc.contributor.authorFerreira M.J.P.
dc.contributor.authorFrancisco J.B.M.
dc.contributor.authorDe P. Emerenciano V.
dc.contributor.authorSilva M.S.
dc.contributor.authorScotti M.T.
dc.date.accessioned2024-03-13T01:09:21Z
dc.date.available2024-03-13T01:09:21Z
dc.date.issued2012
dc.description.abstractChemometric methods, structure-activity relationships (SAR), molecular modeling, and quantitative structureactivity relationships (QSAR) are some of the in silico methods widely used in medicinal chemistry, and that are found to be appropriate to be employed in food research. Some of these methodologies represent an attempt to correlate structural or property descriptors of compounds to several types of biological activities. The physicochemical traditional descriptors include parameters related to hydrophobicity, topology, electronic properties, and steric effects. Other computational tools, such as density functional theory (DFT) calculations, are used in order to examine the influence of the electronic surfaces of new ingredients. Advances in the development of in silico methods, such as structure similarity searching, have increased the availability of additional resources for safety assessment. This review analyzes some studies in order to show how computational chemistry can be used to predict important chemical structure information and howthese techniques can be applied in food research. © 2012 Bentham Science Publishers.
dc.description.firstpage527
dc.description.issuenumber5
dc.description.lastpage534
dc.description.volume9
dc.identifier.doi10.2174/157018012800389269
dc.identifier.issn1570-1808
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/36880
dc.relation.ispartofLetters in Drug Design and Discovery
dc.rightsAcesso Restrito
dc.subject.otherlanguageBitterness
dc.subject.otherlanguageCarcinogenicity
dc.subject.otherlanguageFDA
dc.subject.otherlanguageFood
dc.subject.otherlanguageIn silico
dc.subject.otherlanguageMutagenicity
dc.subject.otherlanguageToxicity
dc.titleIn silico methods applied in food chemistry: A short review with bitter and Mutagenic compounds
dc.typeArtigo de revisão
local.scopus.citations5
local.scopus.eid2-s2.0-84860760058
local.scopus.updated2024-05-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84860760058&origin=inward
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