Antioxidant QSAR modeling as exemplified on polyphenols (CROSBI ID 36329)
Prilog u knjizi | izvorni znanstveni rad
Podaci o odgovornosti
Lučić, Bono ; Amić, Dragan ; Trinajstić, Nenad
engleski
Antioxidant QSAR modeling as exemplified on polyphenols
Methodology for deriving quantitative structure-activity relationship (QSAR) models based on computed molecular descriptors, representing numerically structural features of polyphenols, and applicable to the antioxidant activity of polyphenols is delineated. The application of this methodology is illustrated on data set of 100 polyphenols. Prior to the computation of molecular descriptors, molecular structures are coded in the SMILES form, a computer-acceptable version of structure, and then converted to the 3D form by the CORINA program. Using 3D structures, molecular descriptors can be calculated by one of several programs developed (we used the DRAGON program in this study). Finally, using computer program for selection of most important descriptors in the model, two-descriptor model is selected and its use is illustrated.
polyphenols ; flavonoids ; antioxidant activity ; free radical scavenging ; QSAR ; quantitative structure-activity relationship ; molecular descriptors
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Podaci o prilogu
207-218.
objavljeno
10.1007/978-1-60327-517-0_16
Podaci o knjizi
Advanced Protocols in Oxidative Stress I
Armstrong, Donald
New York (NY): Humana Press
2008.
978-1-60327-218-6
1064-3745
1940-6029