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Publication details

Document type
Journal articles

Document subtype
Full paper

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

Participants in the publication
Cátia Teixeira (Author)
Cristina Ventura (Author)
José R. B. Gomes (Author)
Paula Gomes (Author)
Filomena Martins (Author)
Dep. Química e Bioquímica
 CQB
 CQE
Summary
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

Date of Submisson/Request
2019-12-19
Date of Acceptance
2020-01-17
Date of Publication
2020-01-21

Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
Molecules

Publication Identifiers

Publisher
MDPI AG

Volume
25
Number
3

Number of pages
11
Starting page
456
Last page
466

Document Identifiers
DOI - https://doi.org/10.3390/molecules25030456
URL - http://dx.doi.org/10.3390/molecules25030456

Rankings
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 }