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)
Prof. Nenad Trinajstic
Department of Physical Chemistry, The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
Phone: +385 01 468 0095
Interests: chemical graph theory; combinatorial chemistry; molecular modeling; computational chemistry
Dr. Dragan Amic
Faculty of Agriculture, The Josip Juraj Strossmayer University, P.O. Box 719, HR-31107 Osijek, Croatia
Dr. Bono Lucic
The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
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
All papers should be submitted to email@example.com. 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 MDPI.
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
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- Zhang, H.Y. Structure-Activity Relationships and Rational Design Strategies for Radical-Scavenging Antioxidants. Curr. Comp.-Aided Drug Des. 2005, 1, 257-273.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- Amic, D.; Davidovic-Amic, D.; Beslo, D.; Trinajstic, N. Structure-Radical Scavenging Activity Relationships of Flavonoids. Croat. Chem. Acta 2003, 76, 55-61.
- 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.
- 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
- 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
Article: 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis
Int. J. Mol. Sci. 2008, 9(3), 235-246; doi:10.3390/ijms9030235
Received: 17 September 2007; in revised form: 30 January 2008 / Accepted: 15 February 2008 / Published: 29 February 2008| Download PDF Full-text (390 KB) | Download XML Full-text
Article: Prodrugs of Fluoro-Substituted Benzoates of EGC as Tumor Cellular Proteasome Inhibitors and Apoptosis Inducers
Int. J. Mol. Sci. 2008, 9(6), 951-961; doi:10.3390/ijms9060951
Received: 1 April 2008; in revised form: 12 May 2008 / Accepted: 26 May 2008 / Published: 2 June 2008| Download PDF Full-text (329 KB) | Download XML Full-text
Article: Dietary Protection Against Free Radicals: A Case for Multiple Testing to Establish Structure-activity Relationships for Antioxidant Potential of Anthocyanic Plant Species
Int. J. Mol. Sci. 2009, 10(3), 1081-1103; doi:10.3390/ijms10031081
Received: 2 December 2008; in revised form: 27 January 2009 / Accepted: 3 March 2009 / Published: 11 March 2009| Download PDF Full-text (169 KB) | Download XML Full-text
Last update: 9 April 2009