| Autor: |
DANIEL M. DUDA-SEIMAN, SPERANŢA AVRAM, SILVIA MANCAŞ, VALENTIN CAREJA, CORINA DUDA-SEIMAN, MIHAI V. PUTZ, DAN CIUBOTARIU |
| Jazyk: |
angličtina |
| Rok vydání: |
2011 |
| Předmět: |
|
| Zdroj: |
Journal of the Serbian Chemical Society, Vol 76, Iss 1, Pp 85-99 (2011) |
| Druh dokumentu: |
article |
| ISSN: |
0352-5139 |
| Popis: |
The 3D quantitative structure–activity relationship for a series of hydroxymethylglutaryl-CoA (HMG-CoA) reductase inhibitors based on the pyrrolylethyl-tetrahydropyranone scaffold was examined using the Minimal Topological Difference (MTD) method and comparative molecular similarity index analysis (CoMSIA). The studied compounds were of the tetrahydro-4-hydroxy-6-[2-(1H-pyrrol-1-yl)ethyl]-2H-pyran-2-one type. In clinical practice, HMG-CoA reductase inhibitors are usually referred to by the generic name statins. The analysis performed using the MTD method showed that voluminous substituents produce a significant biological activity (= 0.677 > 0.5; SEECV = 0.319), while the CoMSIA method added useful information regarding the influence of the steric, electrostatic, hydrophobic, hydrogen bond donor, and acceptor properties on biological activity (= 0.60; r2 = 0.98). |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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