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BioMed Research International
Volume 2014 (2014), Article ID 479367, 12 pages
Research Article

Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine

1Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan
2School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan
3Department of Neurosurgery, China Medical University Hospital, No. 2 Yude Road, North District, Taichung 40447, Taiwan
4Department of Anesthesiology, China Medical University Hospital, Taichung 40447, Taiwan
5Research Center for Chinese Medicine and Acupuncture, China Medical University, Taichung 40402, Taiwan

Received 21 February 2014; Accepted 5 March 2014; Published 11 June 2014

Academic Editor: Chung Y. Hsu

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.


Human immunodeficiency virus causes the acquired immunodeficiency syndrome (AIDS) and becomes a serious world-wide problem because of this disease's rapid propagation and incurability. Integrase strand transfer inhibitors (INSTIs) supports HIV have rapid drug resistance for antitreatment. Screening the traditional Chinese medicine (TCM) database by simulating molecular docking and molecular dynamics may select molecular compounds to inhibit INSTIs against HIV drug resistance. (S)-cathinone and (1S,2S)-norpseudoephedrine are selected based on structure and ligand-based drugs are designed and then get higher bioactivity predicted score from SVM than Raltegravir and other TCM compounds. The molecular dynamics are helpful in the analysis and detection of protein-ligand interactions. According to the docking poses, hydrophobic interactions and hydrogen bond variations define the main regions of important amino acids in integrase. In addition to the detection of TCM compound efficacy, we suggest (1S,2S)-norpseudoephedrine is better than the others based on the analysis of interaction and the effect on the structural variation.