QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools

Document Type : Original Article

Authors

1 Department of Pathology, School of Medicine, Kermanshah University of Medical Sciences, Kermanshah, Iran

2 Department of Master in Public Health, Faculty of Pharmacy, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran

3 Department of Computer Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran.

4 Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran

Abstract

Quantitative structure activity relationships (QSAR) studies, as one of the most important areas in chemometrics, play a fundamental role in predicting the biological activity of new compounds and identifying ligand-receptor interactions. Quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of anthranilic acid sulfonamides derivatives were discovered by different chemometrics tools including factor analysis based multiple linear regressions (FA-MLR), principale component regression analysis (PCRA) and genetic algorithm-partial least squares GA-PLS. The FA-MLR describes the effect of geometrical and quantum indices on enzyme inhibition activity of the studied molecules. The quality of PCRA equation is better than those derived from FA-MLR. GA-PLS analysis indicated that the topological (IC4 and MPC06), constitutional (nf) and geometrical (G (N..S)) parameters were the most significant parameters on methionine aminopeptidase-2 inhibitory activity. A comparison between the different statistical methods employed revealed that GA-PLS represented superior results and it could explain and predict 85% and 77% of variances in the pIC50 data, respectively.

Keywords

References

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Trends in Pharmaceutical Sciences
Volume 9, Issue 1
March 2023
Pages 15-26

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