Special Issue "Structure-Property/Activity Modeling of Polyphenols"


A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".

Deadline for manuscript submissions: closed (31 March 2009)

Special Issue Editors

Guest Editor
Prof. Dr. Nenad Trinajstic

Department of Physical Chemistry, The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
Website: http://tkojetko.irb.hr/znanstvenikDetalji.php?sifznan=1614
Interests: chemical graph theory; combinatorial chemistry; molecular modeling; computational chemistry; Mathematical chemistry
Editorial Advisor
Dr. Dragan Amic

Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 719, HR-31107 Osijek, Croatia
Phone: +38531554814
Editorial Advisor
Dr. Bono Lucic

The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia

Special Issue Information

Dear Colleagues,

Polyphenols (flavonoids, phenolic acids etc.) are abundant phytochemicals in human diet, and evidence for their role in the prevention of various diseases such as cardiovascular and neurodegenerative diseases and cancer is emerging. Mechanisms involved in the health-promoting activities of these compounds are far from clear.

The goal of this special issue is to present novel results about structure-activity relationships (SAR) and quantitative structure-activity (property) relationships (QSAR/QSPR) of polyphenols, which may help in resolving the mode of actions of these food phenolics. They may also help in the design of new and efficient polyphenols, which could be used as potential therapeutic agents.

With best regards,
Prof. Dr. Nenad Trinajstic
Guest Editor

Leading Papers and Reviews

  1. Amic, D.; Davidovic-Amic, D.; Beslo, D.; Rastija, V; Lucic, B.; Trinajstic, N. SAR and QSAR of the Antioxidant Activity of Flavonoids. Curr. Med. Chem. 2007, 14, 827-845.
  2. Reis, M.; Lobato, B.; Lameira, J.; Santos, A.S.; Alves, C.N. A theoretical study of phenolic compounds with antioxidant properties. Eur. J. Med. Chem. 2007, 42, 440-446.
  3. Khlebnikov, A.I.; Schepetkin, I.A.; Domina, N.G.; Kirpotina, L.N.; Quinn, M.T. Improved quantitative structure–activity relationship models to predict antioxidant activity of flavonoids in chemical, enzymatic, and cellular systems. Bioorg. Med. Chem. 2007, 15, 1749-1770.
  4. Cabrera, M.; Simoens, M.; Falchi, G.; Lavaggi, M.L.; Piro, O.E.; Castellano, E.E.; Vidal, A.; Azqueta, A.; Monge, A.; de Cerain, A.L.; Sagrera, G.; Seoane, G.; Cerecetto H.; Gonzalez, M. Synthetic chalcones, flavanones, and flavones as antitumoral agents: Biological evaluation and structure-activity relationships. Bioorg. Med. Chem. 2007, 15, 3356-3367.
  5. Cai, Y.Z.; Sun, M.; Xing, J.; Luo, Q.; Corke H. Structure-radical scavenging activity relationships of phenolic compounds from traditional Chinese medicinal plants. Life Sci. 2006, 78, 2872-2888.
  6. Raad, I.; Terreux, R.; Richomme, P.; Matera, E.L.; Dumontet, C.; Raynaud, J.; Guilet, D. Structure–activity relationship of natural and synthetic coumarins inhibiting the multidrug transporter P-glycoprotein. Bioorg. Med. Chem. 2006, 14, 6979-6987.
  7. Brand, W.; Schutte, M.E.; Williamson, G.; van Zanden, J.J.; Cnubben, N. H.P.; Groten, J.P.; van Bladeren P.J.; Rietjens I.M.C.M. Flavonoid-mediated inhibition of intestinal ABC transporters may affect the oral bioavailability of drugs, food-borne toxic compounds and bioactive ingredients. Biomed. Pharmacother. 2006, 60, 508-519.
  8. Lameira, J.; Medeiros, I.G.; Reis, M.; Santos, A.S.; Alves, C.N. Structure-activity relationships study of flavone compounds with anti-HIV-1 integrase activity: A density functional theory study. Bioorg. Med Chem. 2006, 14, 7105-7112.
  9. Prabhakar, Y.S.; Gupta, M.K.; Roy, N.; Venkateswarlu, Y. A high dimensional QSAR study on the aldose reductase inhibitory activity of some flavones: Topological descriptors in modeling the activity. J. Chem Inf. Model. 2006, 46, 86-92.
  10. Sadeghipour, M.; Terreux, R.; Phipps J. Flavonoids and tyrosine nitration: structure–activity relationship correlation with enthalpy of formation. Toxic. in Vitro 2005, 19, 155-165.
  11. van Zanden, J.J.; Wortelboer, H.M.; Bijlsma, S.; Punt, A.; Usta, M.; van Bladeren, P.J.; Rietjens, I.M.C.M.; Cnubben, N.H.P. Quantitative structure activity relationship studies on the flavonoid mediated inhibition of multidrug resistance proteins 1 and 2. Biochem. Pharmacol.2005, 69, 699-708.
  12. Zhang, H.Y. Structure-Activity Relationships and Rational Design Strategies for Radical-Scavenging Antioxidants. Curr. Comp.-Aided Drug Des. 2005, 1, 257-273.
  13. Zhang, S.; Yang, X.; Coburn, R.A.; Morris, M.E. Structure activity relationships and quantitative structure activity relationships for the flavonoid-mediated inhibition of breast cancer resistance protein. Biochem.Pharmacol. 2005, 70, 627-639.
  14. Fernández, M.; Caballero, J.; Helguera, A.M.; Castro, E.A.; González, M.P. Quantitative structure–activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds. Bioorg. Med.Chem. 2005, 13, 3269-3277.
  15. Mukherjee, S.; Mukherjee, A.; Saha, A. QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation. J. Mol. Struct. (Theochem) 2005, 715, 85-90.
  16. Rasulev, B.F.; Abdullaev, N.D.; Syrov, V.N.; Leszczynski, J.A Quantitative Structure-Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids. QSAR Comb. Sci. 2005, 24, 1056-1065.
  17. Nemeikaite-Ceniene, A.; Imbrasaite, A.; Sergediene, E.; Cenas, N. Quantitative structure-activity relationships in prooxidant cytotoxicity of polyphenols: Role of potential of phenoxyl radical/phenol redox couple. Arch. Biochem. Biophys. 2005, 441, 182-190.
  18. Rackova, L.; Firakova, S.; Kostalova, D.; Steferk, M.; Sturdik, E.; Majekova, M. Oxidation of liposomal membrane suppressed by flavonoids: Quantitative structure-activity relationship. Bioorg. Med Chem. 2005, 13, 6477-6484.
  19. Fylaktakidou K.C.; Hadjipavlou-Litina D.J.; Litinas K.E.; Nicolaides D.N. Natural and synthetic coumarin derivatives with anti-inflammatory/antioxidant activities Current Pharmaceutical Design. 2004, 10, 3813-3833.
  20. Amic, D.; Davidovic-Amic, D.; Beslo, D.; Trinajstic, N. Structure-Radical Scavenging Activity Relationships of Flavonoids. Croat. Chem. Acta 2003, 76, 55-61.
  21. Sadik, C.D.; Sies, H.; Schewe, T. Inhibition of 15-lipoxygenases by flavonoids: structure-activity relations and mode of action. Biochem. Pharmacol. 2003, 65, 773-781.
  22. Van Hoorn, D.E.C.; Nijveldt, R.J.; Van Leeuwen, P.A.M.; Hofman, Z.; M'Rabet, L.; De Bont, D.BA.; Norren, K.V. Accurate prediction of xanthine oxidase inhibition based on the structure of flavonoids. Eur. J. Pharm. 2002, 451, 111-118
  23. Kim, D.O.; Lee, C.Y. Comprehensive Study on Vitamin C Equivalent Antioxidant Capacity (VCEAC) of Various Polyphenolics in Scavenging a Free Radical and its Structural Relationship. Crit. Rev. Food Sci. Nutr. 2004, 44, 253-273.


  • QSAR
  • SAR
  • QSPR
  • modeling
  • molecular descriptors
  • polyphenols
  • flavonoids
  • coumarins
  • chalcones
  • structure-activity/property relationship
  • antioxidant activity
  • free redical scavenging
  • enzyme inhibition

Published Papers (3 papers)

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Displaying article 1-3
p. 1081-1103
by ,  and
Int. J. Mol. Sci. 2009, 10(3), 1081-1103; doi:10.3390/ijms10031081
Received: 2 December 2008 / Revised: 27 January 2009 / Accepted: 3 March 2009 / Published: 11 March 2009
Show/Hide Abstract | Cited by 21 | PDF Full-text (169 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Structure-Property/Activity Modeling of Polyphenols)
p. 951-961
by , , , , , ,  and
Int. J. Mol. Sci. 2008, 9(6), 951-961; doi:10.3390/ijms9060951
Received: 1 April 2008 / Revised: 12 May 2008 / Accepted: 26 May 2008 / Published: 2 June 2008
Show/Hide Abstract | PDF Full-text (329 KB) | XML Full-text
(This article belongs to the Special Issue Structure-Property/Activity Modeling of Polyphenols)
p. 235-246
by ,  and
Int. J. Mol. Sci. 2008, 9(3), 235-246; doi:10.3390/ijms9030235
Received: 17 September 2007 / Revised: 30 January 2008 / Accepted: 15 February 2008 / Published: 29 February 2008
Show/Hide Abstract | Cited by 18 | PDF Full-text (390 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Structure-Property/Activity Modeling of Polyphenols)
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Last update: 26 February 2014

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