Croatica Chemica Acta, Vol. 77 No. 1-2, 2004.
Izvorni znanstveni članak
Experimental and Calculation Procedures for Molecular Lipophilicity: A Comparative Study for 3,3'-(2-Methoxybenzylidene)bis(4-hydroxycoumarin)
Marica Medić-Šarić
; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia
Ana Mornar
; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia
Tanja Badovinac-Črnjević
; Department of Oncology, Clinical Center »Rebro«, Kišpatićeva 12, 10000 Zagreb, Croatia
Ivona Jasprica
; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia
Sažetak
In our work, the log P value for 3,3'-(2-methoxybenzylidene)bis(4-hydroxycoumarin) (MBbisHC) was experimentally determined (»shake-flask« method) and calculated using six different computer programs: HyperChem 7.0 (based on atom contributions), XLOGP (based on atom contributions), KowWin (based on atom/fragment contributions), CLOGP (based on fragmental contributions), ALOGPS 2.1 (based on atom-type electrotopological-state indices and neural network modeling), and IA logP (based on atom-type electrotopological-state indices and neural network modeling). The experimental and calculated log P values were correlated. The best result was achieved using the HyperChem 7.0 program, which resulted in a nearly perfect agreement between the experimentally observed and calculated log P values.
Ključne riječi
lipophilicity; 3,3'-(2-methoxybenzylidene)-bis(4-hydroxycoumarin); MBbisHC; HIV-integrase
Hrčak ID:
102729
URI
Datum izdavanja:
31.5.2004.
Posjeta: 3.470 *