Pregled bibliografske jedinice broj: 139417
Calculation Procedures for Molecular Lipophilicity : a Comparative Study for Nine Dimers of 4-hydroxy-coumarins
Calculation Procedures for Molecular Lipophilicity : a Comparative Study for Nine Dimers of 4-hydroxy-coumarins // 63rd International congress of FIP (FIP 2003) : abstracts / Parrot, Jean (ur.).
Sydney: International Pharmaceutical Federation (FIP), 2003. str. 36-36 (poster, nije recenziran, sažetak, znanstveni)
CROSBI ID: 139417 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Calculation Procedures for Molecular Lipophilicity : a Comparative Study for Nine Dimers of 4-hydroxy-coumarins
Autori
Mornar, Ana ; Badovinac, Tanja ; Medić-Šarić, Marica
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
63rd International congress of FIP (FIP 2003) : abstracts
/ Parrot, Jean - Sydney : International Pharmaceutical Federation (FIP), 2003, 36-36
Skup
International congress of FIP &63 ; 2003)
Mjesto i datum
Sydney, Australija, 04.09.2003. - 09.09.2003
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
lipophilicity; log P; HIV integrase; coumarin dimers; computer programs
Sažetak
The lipophilic character of compounds studied appears to be one of the most important parameters in the relations between structure and biological activity. The most frequently used n-octanol/water partition coefficient, P or its logarithm (log P), have important use in predicting transmembrane transport properties, protein binding and receptor affinity. The widespread application of lipophilicity to drug design explains the need for quick procedures to quantify molecular lipophilicity, particulary at the screening level. Recent reports have appeared on high HIV integrase inhibitory potency of certain coumarin dimers analogues. Previous studies showed that the active pharmacophore was consisted of a coumarin dimers containing an aryl substituent on the central linker methylene. Log P values for 9 dimers of 4-hydroxy-coumarin were calculated using three computer programs: Hyperchem 7.0 (based on atom contributions), KowWin (based on atom/fragment contributions) and CLOGP (based on fragmental contributions). The statistical analysis of log P values estimated by this programmes have shown better correlation between HYPERCHEM and CLOGP programme (r=0, 94), but mean values were very different: 2.709 for HYPERCHEM, 3.493 for KowWin and 4.759 for CLOGP. In our further work log P values of the nine dimers of 4-hydroxy-coumarins will be experimentally determinated.
Izvorni jezik
Engleski
Znanstvena područja
Farmacija
