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Evid Based Complement Alternat Med. 2013;2013:425707. doi: 10.1155/2013/425707. Epub 2013 Apr 4.

Platelet aggregation pathway network-based approach for evaluating compounds efficacy.

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1
Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Abstract

Traditional Chinese medicines (TCMs) contain a large quantity of compounds with multiple biological activities. By using multitargets docking and network analysis in the context of pathway network of platelet aggregation, we proposed network efficiency and network flux model to screen molecules which can be used as drugs for antiplatelet aggregation. Compared with traditional single-target screening methods, network efficiency and network flux take into account the influences which compounds exert on the whole pathway network. The activities of antiplatelet aggregation of 19 active ingredients separated from TCM and 14 nonglycoside compounds predicated from network efficiency and network flux model show good agreement with experimental results (correlation coefficient = 0.73 and 0.90, resp.). This model can be used to evaluate the potential bioactive compounds and thus bridges the gap between computation and clinical indicator.

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