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Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine
Joint Authors
Lee, Wen-Yuan
Chen, Kuen-Bao
Chen, Calvin Yu-Chian
Chan, Yueh-Chiu
Hung, Tzu-Chieh
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-11
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Hung, Tzu-Chieh& Lee, Wen-Yuan& Chen, Kuen-Bao& Chan, Yueh-Chiu& Chen, Calvin Yu-Chian. 2014. Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine. BioMed Research International،Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-474811
Modern Language Association (MLA)
Hung, Tzu-Chieh…[et al.]. Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine. BioMed Research International No. 2014 (2014), pp.1-12.
https://search.emarefa.net/detail/BIM-474811
American Medical Association (AMA)
Hung, Tzu-Chieh& Lee, Wen-Yuan& Chen, Kuen-Bao& Chan, Yueh-Chiu& Chen, Calvin Yu-Chian. Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-474811
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-474811