MTD-comsia modelling of HMG-CoA reductase inhibitors

Autor:	Dan Ciubotariu, Silvia Mancas, Avram Speranţa, Corina Duda-Seiman, Valentin Careja, Daniel Duda-Seiman, Mihai V. Putz
Rok vydání:	2011
Předmět:	Clinical Practice Steric effects biology Biochemistry Hydrogen bond Chemistry Stereochemistry HMG-CoA reductase biology.protein Biological activity General Chemistry Reductase
Zdroj:	Journal of the Serbian Chemical Society. 76:85-99
ISSN:	1820-7421 0352-5139
DOI:	10.2298/jsc100601019d
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 ( 2 R2CV=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 (R2CV=0.60; r2=0.98).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c6a2552484120fad768ab7a7d9fc658d https://doi.org/10.2298/jsc100601019d Zobrazit plný text záznamu Plný text ve formátu PDF