Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method

Mol Divers. 2021 Feb;25(1):87-97. doi: 10.1007/s11030-019-10026-9. Epub 2020 Jan 13.


In this research, QSAR modeling was carried out through SMILES of compounds and on the basis of the Monte Carlo method to predict the antioxidant activity of 79 derivatives of pulvinic acid, 23 of coumarine, as well as nine structurally non-related compounds against three radiation sources of Fenton, gamma, and UV. QSAR model was designed through CORAL software, as well as a newer optimizing method well known as the index of ideality correlation. The full set of antioxidant compounds were randomly distributed into four sets, including training, invisible training, validation, and calibration; this division was repeated three times randomly. The optimal descriptors were picked up from a hybrid model by the combination of the hydrogen-suppressed graph and SMILES descriptors based on the objective function. These models' predictability was assessed on the sets of validation. The results of three randomized sets showed that simple, robust, reliable, and predictive models were achieved for training, invisible training, validation, and calibration sets of all three models. The central decrease/increase descriptors were identified. This simple QSAR can be useful to predict antioxidant activity of numerous antioxidants.

Keywords: Antioxidant activity; CORAL software; Monte Carlo; QSAR.

MeSH terms

  • Antioxidants / chemistry*
  • Biological Products / chemistry*
  • Carboxylic Acids / chemistry
  • Coumarins / chemistry
  • Lactones / chemistry
  • Models, Molecular
  • Monte Carlo Method
  • Quantitative Structure-Activity Relationship
  • Software


  • Antioxidants
  • Biological Products
  • Carboxylic Acids
  • Coumarins
  • Lactones
  • pulvinic acid