ASIA unversity:Item 310904400/6759
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    ASIA unversity > 醫學暨健康學院 > 期刊論文 >  Item 310904400/6759


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    题名: Discovery of potent inhibitors for phosphodiesterase 5 by virtual screening and pharmacophore analysis
    作者: Chien-yu CHEN;Yea-huey CHANG;Da-Tian Bau;Hung-jin HUANG;Fuu-Jen Tsai;Chang-Hai Tsai;Chen, Calvin Yu-Chian
    日期: 2009-08
    上传时间: 2009-12-23 14:22:06 (UTC+8)
    出版者: Asia University
    摘要: Aim: To explore the potent inhibitor from one of the Traditional Chinese medicine (TCM), Epimedium sagittatum.
    Methods: We predicted the potent compound, ES03b, de novo evolution from the four Epimedium sagittatum components were verified by molecular docking, pharmacophore analysis, and analysis of quantitative structure-activity relationship (QSAR) model, which was constructed by multiple linear regression.
    Results: ES03b was chosen to undergo drug modification via de novo evolution. By analyzing the pharmacophore features, we found that the hydrophobic core in the binding site and the hydrogen bond generated at Asn663 played key roles in designing PDE5 inhibitors. ES03b generated 49 diversities (Evo01-49). Evo48 had high activity in prediction. Although the value of prediction was overestimated, Evo48 was suggested as the potent lead.
    Conclusion: In this study, we showed that the hydrophobic core in the binding site and hydrogen bond production on Asn663 played key roles to design PDE5 inhibitors. From several require validation analysis, Evo48 was suggested to be a potent inhibitor.
    關聯: ACTA PHARMACOLOGICA SINICA 30 (8): 1186-1194
    显示于类别:[醫學暨健康學院] 期刊論文

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