Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts Article Swipe
Wanting Xie
,
Sopon Wiriyarattanakul
,
Thanyada Rungrotmongkol
,
Liyi Shi
,
Amphawan Wiriyarattanakul
,
Phornphimon Maitarad
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.3390/molecules28041596
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.3390/molecules28041596
A series of pyrrole derivatives and their antioxidant scavenging activities toward the superoxide anion (O2•−), hydroxyl radical (•OH), and 1,1-diphenyl-2-picryl-hydrazyl (DPPH•) served as the training data sets of a quantitative structure–activity relationship (QSAR) study. The steric and electronic descriptors obtained from quantum chemical calculations were related to the three O2•−, •OH, and DPPH• scavenging activities using the genetic algorithm combined with multiple linear regression (GA-MLR) and artificial neural networks (ANNs). The GA-MLR models resulted in good statistical values; the coefficient of determination (R2) of the training set was greater than 0.8, and the root mean square error (RMSE) of the test set was in the range of 0.3 to 0.6. The main molecular descriptors that play an important role in the three types of antioxidant activities are the bond length, HOMO energy, polarizability, and AlogP. In the QSAR-ANN models, a good R2 value above 0.9 was obtained, and the RMSE of the test set falls in a similar range to that of the GA-MLR models. Therefore, both the QSAR GA-MLR and QSAR-ANN models were used to predict the newly designed pyrrole derivatives, which were developed based on their starting reagents in the synthetic process.
Related Topics
Concepts
Quantitative structure–activity relationship
Chemistry
Molecular descriptor
Linear regression
DPPH
Test set
Artificial neural network
Computational chemistry
Steric effects
Biological system
Antioxidant
Stereochemistry
Artificial intelligence
Machine learning
Organic chemistry
Computer science
Biology
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules28041596
- https://www.mdpi.com/1420-3049/28/4/1596/pdf?version=1676889334
- OA Status
- gold
- Cited By
- 7
- References
- 41
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4319601893
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4319601893Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/molecules28041596Digital Object Identifier
- Title
-
Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN ConceptsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-02-07Full publication date if available
- Authors
-
Wanting Xie, Sopon Wiriyarattanakul, Thanyada Rungrotmongkol, Liyi Shi, Amphawan Wiriyarattanakul, Phornphimon MaitaradList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules28041596Publisher landing page
- PDF URL
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https://www.mdpi.com/1420-3049/28/4/1596/pdf?version=1676889334Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://www.mdpi.com/1420-3049/28/4/1596/pdf?version=1676889334Direct OA link when available
- Concepts
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Quantitative structure–activity relationship, Chemistry, Molecular descriptor, Linear regression, DPPH, Test set, Artificial neural network, Computational chemistry, Steric effects, Biological system, Antioxidant, Stereochemistry, Artificial intelligence, Machine learning, Organic chemistry, Computer science, BiologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
7Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 3, 2024: 2, 2023: 2Per-year citation counts (last 5 years)
- References (count)
-
41Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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