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Quantitative Structure Activity Relationship QSAR Study of Natural Estrogen-Like Isoflavonoids from Thai Medicinal Plant

Content. Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47DQSAR Study of the isolated isoflavonoids a

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Quantitative Structure Activity Relationship QSAR Study of Natural Estrogen-Like Isoflavonoids from Thai Medicinal Plant

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    1. Quantitative Structure Activity Relationship (QSAR) Study of Natural Estrogen-Like Isoflavonoids from Thai Medicinal Plants Wanchai De-Eknamkul1, Kaoru Umehara2, Orawan Monthakantirat1,2,3 Radovan Toth4 Vladimir Frecer4, Lorena Knapic5, Paolo Braiuca5, Stanislav Miertus6

    2. Content Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47D QSAR Study of the isolated isoflavonoids and related compounds 2D-QSAR analysis by GFA approach In silico modeling of estrogen receptor binding Summary

    4. Content Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47D QSAR Study of the isolated isoflavonoids and related compounds 2D-QSAR analysis by GFA approach In silico modeling of estrogen receptor binding Summary

    13. Content Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47D QSAR Study of the isolated isoflavonoids and related compounds 2D-QSAR analysis by GFA approach In silico modeling of estrogen receptor binding Summary

    19. Content Activity-guided isolation of estrogenic-like compounds from Thai medicinal plants Belamcanda chinensis L. and Dalbergia parviflora R. Determination of the estrogenic-like activity from cell proliferation human of breast cancer, MCF-7 and T47D QSAR Study of the isolated isoflavonoids and related compounds 2D-QSAR analysis by GFA approach In silico modeling of estrogen receptor binding Summary

    20. Chemical Diversity of Isoflavonoids with Estrogenic Activities from Belamcanda chinensis and Dalbergia parviflora

    22. QSAR Study: Objectives To correlate the observed biological activities of molecules with structural descriptors characterizing chemical structure and properties of the molecules To obtain deeper insight into the specific role of individual function groups and their properties in the potency of the biological effect To assist exploration of possible mechanisms of action of the bioactive compounds and To predict biological activities of similar compounds

    23. Methodology 2D-QSAR analysis by Genetic Function Approximation (GFA) approach: explore linear multi-parameter correlation equations and a larger number of atomic and molecular descriptors In Silico Modeling of Estrogen Receptor Binding: docking of the estrogenic molecules to the models of human a and ß estrogen receptors (ERa and ERß) and estimating of the receptor binding affinities by means of scoring functions

    25. Correlation of estrogenic activity measured in MCF7 cells versus the activity predicted from QSAR regression equations A:–log10 EqE10 = 2.8177 - 1.3931?Q13 - 0.5272?HBacc B:–log10 EqE10 = - 1.1052 - 2.2404?Q13 + 0.8079?Q15 + 0.0659?DOO

    28. Correlation of MCF7 estrogenic activity measured in MCF7 cells versus activity predicted from QSAR regression equation: –log10 EqE10[MCF7] = - 3.6636 + 0.0095?LigScoreERa +0.4462?LigScoreERß + 0.5575?AlogP98

    33. Summary The estrogenic potencies of the studied compounds depended mainly upon the presence/absence of hydroxyl groups attached to the carbons C13 and C15 which are reflected by the magnitudes of the atomic charges at these positions as well as the distance between the hydroxyl groups at the positions C6 and C14 Simultaneous and possibly competitive interaction of the estrogenic compounds with the ERa and ERß receptors, in which the molecular size and presence of hydroxyl groups at positions 6 and 13, 14, 15 of the molecular scaffold play a dominant role in determining the estrogenic potency of phytochemicals

    34. Quantitative Structure Activity Relationship (QSAR) Study of Natural Estrogen-Like Isoflavonoids from Thai Medicinal Plants Wanchai De-Eknamkul1, Kaoru Umehara2, Orawan Monthakantirat1,2,3 Radovan Toth4 Vladimir Frecer4, Lorena Knapic5, Paolo Braiuca5, Stanislav Miertus6

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