Experimental and calculation procedures for molecular lipophilicity: a comparative study for 3,3'-(2-methoxybenzylidene)bis(4-hydroxycoumarin)

Scientific paper - Original scientific paper

• Author: Marica Medić-Šarić
• Author: Ana Mornar
• Author: Tanja Badovinac-Črnjević
• Author: Ivona Jasprica
• Author's institution: University of Zagreb; Faculty of Pharmacy and Biochemistry; (Department of medicinal chemistry)
• Scientific / art field, discipline and subdiscipline: BIOMEDICINE AND HEALTHCARE; Pharmacy; Pharmacy

Abstract (english)

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 <i>P</i> 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 <i>P</i> values.

• Keywords (english): lipophilicity; 3,3'-(2-methoxybenzylidene)-bis(4-hydroxycoumarin); MBbisHC; HIV-integrase
• Language: english
• Publication type: Scientific paper - Original scientific paper
• Publication status: Published
• Peer review: Peer review - international
• Publication version: Published version
• Journal title: Croatica Chemica Acta
• Numbering: vol. 77, no. 1-2, pp. 367-370
• p-ISSN: 0011-1643
• e-ISSN: 1334-417X
• URN:NBN: urn:nbn:hr:163:527682
• Publication: 2004
• Document URL: https://hrcak.srce.hr/102729
• Type of resource: Text
• Access conditions: Open access
• Created on: 2020-04-21 16:56:18