QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools
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 me...
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| Format: | Article |
| Language: | English |
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Shiraz University of Medical Sciences
2023-03-01
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| Series: | Trends in Pharmaceutical Sciences |
| Subjects: | |
| Online Access: | https://tips.sums.ac.ir/article_49068_403ea404baa34e645094fc9d2fd85d81.pdf |
| _version_ | 1797836799642435584 |
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| author | Pooria Zare Maryam Sabet Razieh Sabet |
| author_facet | Pooria Zare Maryam Sabet Razieh Sabet |
| author_sort | Pooria Zare |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-09T15:14:46Z |
| format | Article |
| id | doaj.art-1f6a1da956004f308ca14d420f3921f0 |
| institution | Directory Open Access Journal |
| issn | 2423-5652 |
| language | English |
| last_indexed | 2024-04-09T15:14:46Z |
| publishDate | 2023-03-01 |
| publisher | Shiraz University of Medical Sciences |
| record_format | Article |
| series | Trends in Pharmaceutical Sciences |
| spelling | doaj.art-1f6a1da956004f308ca14d420f3921f02023-04-30T05:20:05ZengShiraz University of Medical SciencesTrends in Pharmaceutical Sciences2423-56522023-03-0191152610.30476/tips.2023.97427.117649068QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics toolsPooria Zare0Maryam Sabet1Razieh Sabet2Department of Pathology, School of Medicine, Kermanshah University of Medical Sciences, Kermanshah, IranDepartment of Computer Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran.Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, IranQuantitative 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.https://tips.sums.ac.ir/article_49068_403ea404baa34e645094fc9d2fd85d81.pdfanthranilic acid sulfonamidesmetap-2 inhibitorsqsarga-plspcrafa-mlr |
| spellingShingle | Pooria Zare Maryam Sabet Razieh Sabet QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools Trends in Pharmaceutical Sciences anthranilic acid sulfonamides metap-2 inhibitors qsar ga-pls pcra fa-mlr |
| title | QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools |
| title_full | QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools |
| title_fullStr | QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools |
| title_full_unstemmed | QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools |
| title_short | QSAR Study of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2 using different chemometrics tools |
| title_sort | qsar study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase 2 using different chemometrics tools |
| topic | anthranilic acid sulfonamides metap-2 inhibitors qsar ga-pls pcra fa-mlr |
| url | https://tips.sums.ac.ir/article_49068_403ea404baa34e645094fc9d2fd85d81.pdf |
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