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Zare, Pooria, Sabet, Maryam, Sabet, Razieh. (1401). QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools. سامانه مدیریت نشریات علمی, 9(1), 15-26. doi: 10.30476/tips.2023.97427.1176
Pooria Zare; Maryam Sabet; Razieh Sabet. "QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools". سامانه مدیریت نشریات علمی, 9, 1, 1401, 15-26. doi: 10.30476/tips.2023.97427.1176
Zare, Pooria, Sabet, Maryam, Sabet, Razieh. (1401). 'QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools', سامانه مدیریت نشریات علمی, 9(1), pp. 15-26. doi: 10.30476/tips.2023.97427.1176
Zare, Pooria, Sabet, Maryam, Sabet, Razieh. QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools. سامانه مدیریت نشریات علمی, 1401; 9(1): 15-26. doi: 10.30476/tips.2023.97427.1176

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

Trends in Pharmaceutical Sciences
مقاله 2، دوره 9، شماره 1، خرداد 2023، صفحه 15-26    اصل مقاله (528.56 K)
نوع مقاله: Original Article
شناسه دیجیتال (DOI): 10.30476/tips.2023.97427.1176
نویسندگان
Pooria Zare1، 2؛ Maryam Sabet3؛ Razieh Sabet* 4
1Department of Pathology, School of Medicine, Kermanshah University of Medical Sciences, Kermanshah, Iran
2Department of Master in Public Health, Faculty of Pharmacy, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran
3Department of Computer Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran.
4Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran
چکیده
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.
کلیدواژه‌ها
Anthranilic acid sulfonamides؛ MetAP-2 inhibitors؛ QSAR؛ GA-PLS؛ PCRA؛ FA-MLR
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