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Evidence-Based Complementary and Alternative Medicine
Volume 2014 (2014), Article ID 404505, 14 pages
Research Article

In Silico Investigation of Cytochrome P450 2C9 in relation to Aging Using Traditional Chinese Medicine

1Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan
2School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan

Received 20 November 2013; Accepted 15 December 2013; Published 8 May 2014

Academic Editor: Fuu-Jen Tsai

Copyright © 2014 Tzu-Chieh Hung et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Cytochrome P450 2C9 (CYP2C9) metabolizes dehydroepiandrosterone-sulfate (DHEA-S), but in elderly people the amount of DHEA-S remaining after CYP2C9 metabolization may be insufficient for optimal health. A prediction model, molecular docking, and molecular dynamics were used to screen the Traditional Chinese Medicine (TCM) database to determine molecular compounds that may inhibit CYP2C9. The candidate compounds apocynoside(I), 4-methoxymagndialdehyde, and prunasin have higher Dock Scores, and prediction bioactivity than warfarin (the control drug). The interaction between 4-methoxymagndialdehyde and CYP2C9 is more intense than with other TCM compounds, but the simulation is longer. In these compounds, apocynoside(I) and prunasin have a greater number of pathways for their flexible structure, but these structures create weak interactions. These candidate compounds, which are known to have antioxidation and hypolipidemic functions that have an indirect effect on the aging process, can be extracted from traditional Chinese medicines. Thus, these candidate compounds may become CYP2C9 inhibitors and play an important role in providing optimal health in the elderly.