| Autor: |
Pooria Zare, Maryam Sabet, Razieh Sabet |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Trends in Pharmaceutical Sciences, Vol 9, Iss 1, Pp 15-26 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2423-5652 |
| DOI: |
10.30476/tips.2023.97427.1176 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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