A QSAR study into pyrazolone inhibitors and design of new compounds using genetic algorithm

Mirshafiei, Mitra; Niazi, Ali; Yazdanipour, Atisa

doi:10.22075/ijnaa.2024.34613.5176

A QSAR study into pyrazolone inhibitors and design of new compounds using genetic algorithm

Articles in Press

Document Type : Research Paper

Authors

Mitra Mirshafiei ¹

Ali Niazi ²

Atisa Yazdanipour ²

¹ Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

² Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

10.22075/ijnaa.2024.34613.5176

Abstract

This study employed multivariate image analysis to explore the quantitative relationship between molecular structure and the inhibitory activity of pyrazolone. MIA-QSAR, a data mining technique based on two-dimensional images (descriptors), was utilized to establish a quantitative relationship between structure and pIC50. Descriptors are pixel images of two-dimensional molecular structures. The study aimed to establish the relationship between IC50 activity-dependent variables and independent variables (pixels or hidden variables). Principal component analysis (PCA) was conducted on the resulting descriptors, and principal components (PCs) were extracted. Using a genetic algorithm (GA) partial least squares (PLS) with vertical preprocessing, the descriptors obtained were screened and the inhibitory activities of these compounds were modelled as a function of molecular structures by different chemometric methods in pyrazolone derivatives, namely PLS, orthogonal signal correction (OSC), GA, PLS, and GA-PLS. The statistical parameters of the most suitable model for pyrazolone derivatives, RMSEP (0.19) and RSEP (1.21), demonstrated high predictive power for the OSC-GA-PLS model. The proposed QSAR models were utilized to predict the inhibitory activity of new compounds.

Keywords

Genetic algorithms

Multivariate image processing

Partial least squares

Principal Component Analysis

Pyrazolone

Quantitative structure-activity relationship

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