Napredna pretraga

Pregled bibliografske jedinice broj: 644522

Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols


Rastija, Vesna; Nikolić, Sonja; Masand, Vijay H.
Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols // Acta chimica Slovenica, 60 (2013), 4; 781-789 (međunarodna recenzija, članak, znanstveni)


Naslov
Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols

Autori
Rastija, Vesna ; Nikolić, Sonja ; Masand, Vijay H.

Izvornik
Acta chimica Slovenica (1318-0207) 60 (2013), 4; 781-789

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Lipophilicity; polyphenols; quantitative structure-property relationships

Sažetak
The lipophilicity of polyphenols inherent in food, beverages, and medicinal plants was modelled by using 3D descriptors derived from optimized 3D molecular structures in combination with 2D descriptors. The training sets were generated by manual selection or by cluster formation, and statistically robust predictive models were obtained in both cases. The most relevant structural features for the lipophilicity of polyphenols are depicted by the statistically most significant variables: the number of donor atoms for the H bonds is unfavorable for lipophilicity, and the enhanced number of ring secondary C atom (sp3) also decreases lipophilicity, while the increased atomic polarizability implies higher lipophilicity of polyphenols. The study also revealed the importance of a three-dimensional distribution of atomic electronegativity for the lipophilicity of molecules.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Projekt / tema
079-0000000-3211 - Odnos strukture i aktivnosti flavonoida (Dragan Amić, )

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

Citiraj ovu publikaciju

Rastija, Vesna; Nikolić, Sonja; Masand, Vijay H.
Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols // Acta chimica Slovenica, 60 (2013), 4; 781-789 (međunarodna recenzija, članak, znanstveni)
Rastija, V., Nikolić, S. & Masand, V. (2013) Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols. Acta chimica Slovenica, 60 (4), 781-789.
@article{article, year = {2013}, pages = {781-789}, keywords = {lipophilicity, polyphenols, quantitative structure-property relationships}, journal = {Acta chimica Slovenica}, volume = {60}, number = {4}, issn = {1318-0207}, title = {Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols}, keyword = {lipophilicity, polyphenols, quantitative structure-property relationships} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE