ArticleInternational journal of molecular sciences2016
Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds.
Article in International journal of molecular sciences, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- DPPH Measurement for Phenols and Prediction of Antioxidant Activity of Phenolic Compounds in Food.Current issues in molecular biology · 2025Article
- Antiradical and Antioxidant Activity of Compounds Containing 1,3-Dicarbonyl Moiety: An Overview.Molecules (Basel, Switzerland) · 2023Review
- Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method.Molecular diversity · 2021Article
- Deep Eutectic Solvents as Convenient Media for Synthesis of Novel Coumarinyl Schiff Bases and Their QSAR Studies.Molecules (Basel, Switzerland) · 2017Article
- Data Analysis in Chemistry and Bio-Medical Sciences.International journal of molecular sciences · 2016Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPH•) radical scavenging ability of 1373 chemical compounds, using DRAGON molecular descriptors (MD) and the neural network technique, a technique based on the multilayer multilayer perceptron (MLP), was developed. The built model demonstrated a satisfactory performance for the training ( R 2 = 0.713 ) and test set ( Q ext 2 = 0.654 ) , respectively. To gain greater insight on the relevance of the MD contained in the MLP model, sensitivity and principal component analyses were performed. Moreover, structural and mechanistic interpretation was carried out to comprehend the relationship of the variables in the model with the modeled property. The constructed MLP model was employed to predict the radical scavenging ability for a group of coumarin-type compounds. Finally, in order to validate the model's predictions, an in vitro assay for one of the compounds (4-hydroxycoumarin) was performed, showing a satisfactory proximity between the experimental and predicted pIC50 values.
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Registered trials
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