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Detalhes Referência

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

Título
Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies

Participantes na publicação
Cátia Teixeira (Author)
Cristina Ventura (Author)
José R. B. Gomes (Author)
Paula Gomes (Author)
Filomena Martins (Author)
Dep. Química e Bioquímica
 CQB
 CQE
Resumo
Tuberculosis, caused by Mycobacterium tuberculosis (Mtb), remains one of the top ten causes of death worldwide and the main cause of mortality from a single infectious agent. The upsurge of multi- and extensively-drug resistant tuberculosis cases calls for an urgent need to develop new and more effective antitubercular drugs. As the cinnamoyl scaffold is a privileged and important pharmacophore in medicinal chemistry, some studies were conducted to find novel cinnamic acid derivatives (CAD) potentially active against tuberculosis. In this context, we have engaged in the setting up of a quantitative structure–activity relationships (QSAR) strategy to: (i) derive through multiple linear regression analysis a statistically significant model to describe the antitubercular activity of CAD towards wild-type Mtb; and (ii) identify the most relevant properties with an impact on the antitubercular behavior of those derivatives. The best-found model involved only geometrical and electronic CAD related properties and was successfully challenged through strict internal and external validation procedures. The physicochemical information encoded by the identified descriptors can be used to propose specific structural modifications to design better CAD antitubercular compounds

Data de Submissão/Pedido
2019-12-19
Data de Aceitação
2020-01-17
Data de Publicação
2020-01-21

Instituição
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Suporte
Molecules

Identificadores da Publicação

Editora
MDPI AG

Volume
25
Fascículo
3

Número de Páginas
11
Página Inicial
456
Página Final
466

Identificadores do Documento
DOI - https://doi.org/10.3390/molecules25030456
URL - http://dx.doi.org/10.3390/molecules25030456

Identificadores de Qualidade
SCIMAGO Q1 (2019) - 0.698 - Pharmaceutical Sciences
Web Of Science Q2 (2019) - 3.267 - Chemistry, Multidisciplinary

Keywords
Antitubercular agents Cinnamic acids Multi-linear regression analysis Mycobacterium tuberculosis QSAR model

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APA
Cátia Teixeira, Cristina Ventura, José R. B. Gomes, Paula Gomes, Filomena Martins, (2020). Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies. Molecules, 25, 456-466. http://dx.doi.org/10.3390/molecules25030456

IEEE
Cátia Teixeira, Cristina Ventura, José R. B. Gomes, Paula Gomes, Filomena Martins, "Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies" in Molecules, vol. 25, pp. 456-466, 2020. 10.3390/molecules25030456

BIBTEX
@article{50061, author = {Cátia Teixeira and Cristina Ventura and José R. B. Gomes and Paula Gomes and Filomena Martins}, title = {Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies}, journal = {Molecules}, year = 2020, pages = {456-466}, volume = 25 }