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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/8531


    Title: Discovery of potent inhibitors for phosphodiesterase 5 by virtual screening and pharmacophore analysis
    Authors: Chen, CY;Chen, Chien-yu;Chang, YH;Chang, Yea-huey;Bau, DT;Bau, Da-tian;Huang, HJ;Huang, Hung-jin;Tsai, FJ;Tsai, Fuu-jen;Tsai, CH;Tsai, Chang-hai;Chen, CYC;Chen, Calvin Yu-chian
    Contributors: Department of Bioinformatics
    Keywords: phosphodiesterase5 (PDE5);Epimedium sagittatum;erectile dysfunction;pharmacophore analysis;quantitative structure-activity;relationship;PHARMACOINFORMATICS APPROACH;DERIVATIVES;SUANZAOREN;PDE5;SILDENAFIL;RECEPTORS;LIGANDS;AGONIST;BINDING;ASSAY
    Date: 2009-08
    Issue Date: 2010-03-26 10:56:40 (UTC+8)
    Publisher: Asia University
    Abstract: 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.
    Relation: ACTA PHARMACOLOGICA SINICA, 30 (8): 1186-1194
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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