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

Quicklinks

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

Special Issue Editors

Guest Editor
Prof. 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
E-mail:

Editorial Advisor
Dr. Dragan Amic
Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 719, HR-31107 Osijek, Croatia
E-mail:

Editorial Advisor
Dr. Bono Lucic
The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
E-mail:

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

Submission

All papers should be submitted to ijms@mdpi.org. To be published continuously until the deadline and papers will be listed together at the special issue website.

Submitted papers should not have been published previously, nor be under consideration for publication elsewhere. All papers are refereed through a peer-review process. A guide for authors is available on the Instructions for Authors page. The International Journal of Molecular Sciences is an international peer-reviewed monthly journal published by Molecular Diversity Preservation International.

Open Access publication fees are 800 CHF per paper. English correction fees and/or formatting fees (250 CHF) will be added in certain cases (1050 CHF per paper for those papers that require extensive additional formatting and/or English corrections).

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.

Keywords

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

Published Papers

Last update: 9 April 2009

Int. J. Mol. Sci. EISSN 1422-0067 Published by Molecular Diversity Preservation International (MDPI) RSS Feed