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      Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

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          Abstract

          Aiming to assess the role of individual molecular structures in the molecular mechanism of ligand-receptor interaction correlation analysis, the recent Spectral-SAR approach is employed to introduce the Quantum-SAR (QuaSAR) “wave” and “conversion factor” in terms of difference between inter-endpoint inter-molecular activities for a given set of compounds; this may account for inter-conversion (metabolization) of molecular (concentration) effects while indicating the structural (quantum) based influential/detrimental role on bio-/eco- effect in a causal manner rather than by simple inspection of measured values; the introduced QuaSAR method is then illustrated for a study of the activity of a series of flavonoids on breast cancer resistance protein.

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          The effects of plant flavonoids on mammalian cells: implications for inflammation, heart disease, and cancer.

          E. Middleton, C. Kandaswami, T Theoharides (2000)
          Flavonoids are nearly ubiquitous in plants and are recognized as the pigments responsible for the colors of leaves, especially in autumn. They are rich in seeds, citrus fruits, olive oil, tea, and red wine. They are low molecular weight compounds composed of a three-ring structure with various substitutions. This basic structure is shared by tocopherols (vitamin E). Flavonoids can be subdivided according to the presence of an oxy group at position 4, a double bond between carbon atoms 2 and 3, or a hydroxyl group in position 3 of the C (middle) ring. These characteristics appear to also be required for best activity, especially antioxidant and antiproliferative, in the systems studied. The particular hydroxylation pattern of the B ring of the flavonoles increases their activities, especially in inhibition of mast cell secretion. Certain plants and spices containing flavonoids have been used for thousands of years in traditional Eastern medicine. In spite of the voluminous literature available, however, Western medicine has not yet used flavonoids therapeutically, even though their safety record is exceptional. Suggestions are made where such possibilities may be worth pursuing.
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            The biochemistry and medical significance of the flavonoids.

            Bent H Havsteen (2002)
            Flavonoids are plant pigments that are synthesised from phenylalanine, generally display marvelous colors known from flower petals, mostly emit brilliant fluorescence when they are excited by UV light, and are ubiquitous to green plant cells. The flavonoids are used by botanists for taxonomical classification. They regulate plant growth by inhibition of the exocytosis of the auxin indolyl acetic acid, as well as by induction of gene expression, and they influence other biological cells in numerous ways. Flavonoids inhibit or kill many bacterial strains, inhibit important viral enzymes, such as reverse transcriptase and protease, and destroy some pathogenic protozoans. Yet, their toxicity to animal cells is low. Flavonoids are major functional components of many herbal and insect preparations for medical use, e.g., propolis (bee's glue) and honey, which have been used since ancient times. The daily intake of flavonoids with normal food, especially fruit and vegetables, is 1-2 g. Modern authorised physicians are increasing their use of pure flavonoids to treat many important common diseases, due to their proven ability to inhibit specific enzymes, to simulate some hormones and neurotransmitters, and to scavenge free radicals.
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              The Distribution of Chi-Square.

              M M Hilferty, F. Wilson (1931)
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                Author and article information

                Journal
                Journal ID (nlm-ta): Int J Mol Sci
                Journal ID (publisher-id): ijms
                Title: International Journal of Molecular Sciences
                Publisher: Molecular Diversity Preservation International (MDPI)
                ISSN (Electronic): 1422-0067
                Publication date Collection: March 2009
                Publication date (Electronic): 16 March 2009
                Volume: 10
                Issue: 3
                Pages: 1193-1214
                Affiliations
                [1 ] Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania; E-Mails: lacrama.anamaria@ 123456cbg.uvt.ro (M.P.); laz_marius2@ 123456yahoo.com (M.L.); achiriac@ 123456cbg.uvt.ro (A.C.)
                [2 ] “Nicolas Georgescu-Roegen” Forming and Researching Center, 4th, Oituz Str., Timişoara, RO- 300086, Romania
                [3 ] Laboratory of Inorganic Chemistry, Timişoara Institute of Chemistry of Romanian Academy, Av. Mihai Viteazul, No.24, Timişoara RO-300223, Romania
                [4 ] Whatman, Part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA; E-Mail: Luciana.ienciu@ 123456ge.com
                Author notes
                [* ]Author to whom correspondence should be addressed; E-Mail: mvputz@ 123456cbg.uvt.ro ; Tel. +40-0256-592-633; Fax: +40-0256-592-620
                Article
                Publisher ID: ijms-10-01193
                DOI: 10.3390/ijms10031193
                PMC ID: 2672025
                PubMed ID: 19399244
                SO-VID: ba818590-c462-4f6d-8e34-d6472a31e35d
                Copyright © © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license ( http://creativecommons.org/licenses/by/3.0/).
                License:

                This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license ( http://creativecommons.org/licenses/by/3.0/).

                History
                Date received : 18 January 2009
                Date revision received : 9 March 2009
                Date accepted : 11 March 2009
                Categories
                Subject: Article

                ScienceOpen disciplines: Molecular biology
                Keywords: flavonoids,qsar,spectral paths,ec50,vector norms,correlation factors
                Data availability:
                ScienceOpen disciplines: Molecular biology
                Keywords: flavonoids, qsar, spectral paths, ec50, vector norms, correlation factors

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