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Pregled bibliografske jedinice broj: 346677

Antioxidant QSAR Modeling as Exemplified on Polyphenols


Lučić, Bono; Amić, Dragan; Trinajstić, Nenad
Antioxidant QSAR Modeling as Exemplified on Polyphenols // Advanced Protocols in Oxidative Stress I / Armstrong, Donald (ur.).
USA: Humana Press (a part of Springer Science), 2008. str. 207-218 doi:10.1007/978-1-60327-517-0_16


CROSBI ID: 346677 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Antioxidant QSAR Modeling as Exemplified on Polyphenols

Autori
Lučić, Bono ; Amić, Dragan ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, znanstveni

Knjiga
Advanced Protocols in Oxidative Stress I

Urednik/ci
Armstrong, Donald

Izdavač
Humana Press (a part of Springer Science)

Grad
USA

Godina
2008

Raspon stranica
207-218

ISBN
978-1-60327-218-6

Ključne riječi
Polyphenols ; Flavonoids ; Antioxidant activity ; Free radical scavenging ; QSAR ; Quantitative structure-activity relationship ; Molecular descriptors

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
079-0000000-3211 - Odnos strukture i aktivnosti flavonoida (Dragan Amić, )
098-1770495-2919 - Razvoj metoda za modeliranje svojstava bioaktivnih molekula i proteina (Bono Lučić, )

Ustanove
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Bono Lučić (autor)

Avatar Url Dragan Amić (autor)

Avatar Url Nenad Trinajstić (autor)

Citiraj ovu publikaciju

Lučić, Bono; Amić, Dragan; Trinajstić, Nenad
Antioxidant QSAR Modeling as Exemplified on Polyphenols // Advanced Protocols in Oxidative Stress I / Armstrong, Donald (ur.).
USA: Humana Press (a part of Springer Science), 2008. str. 207-218 doi:10.1007/978-1-60327-517-0_16
Lučić, B., Amić, D. & Trinajstić, N. (2008) Antioxidant QSAR Modeling as Exemplified on Polyphenols. U: Armstrong, D. (ur.) Advanced Protocols in Oxidative Stress I. USA, Humana Press (a part of Springer Science), str. 207-218 doi:10.1007/978-1-60327-517-0_16.
@inbook{inbook, editor = {Armstrong, D.}, year = {2008}, pages = {207-218}, DOI = {10.1007/978-1-60327-517-0\_16}, keywords = {Polyphenols, Flavonoids, Antioxidant activity, Free radical scavenging, QSAR, Quantitative structure-activity relationship, Molecular descriptors}, doi = {10.1007/978-1-60327-517-0\_16}, isbn = {978-1-60327-218-6}, title = {Antioxidant QSAR Modeling as Exemplified on Polyphenols}, keyword = {Polyphenols, Flavonoids, Antioxidant activity, Free radical scavenging, QSAR, Quantitative structure-activity relationship, Molecular descriptors}, publisher = {Humana Press (a part of Springer Science)}, publisherplace = {USA} }

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