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Lead screening for HIV-1 integrase (IN) inhibited by traditional Chinese medicine.

ABSTRACT: 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.

SUBMITTER: Hung TC

PROVIDER: S-EPMC4071968 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

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Lead screening for HIV-1 integrase (IN) inhibited by traditional Chinese medicine.

Hung Tzu-Chieh TC Lee Wen-Yuan WY Chen Kuen-Bao KB Chan Yueh-Chiu YC Chen Calvin Yu-Chian CY

BioMed research international 20140611

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 ( ...[more]

PMID: 25013783

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Project description:Background:Traditional, complementary, and alternative medicine (TCAM) has attracted increasing attention in developed countries, but its mainstream status in China, the home of TCAM, is unclear. Over the period of 2004-2016, we analyze the health resources and health resource utilization of traditional medicine in traditional Chinese medicine (TCM) hospitals in China. Methods:Over 2004-2016, we obtained data from all TCM hospitals in all Chinese provinces to create a hospital-based, longitudinal dataset. TCM health resources and their utilization were measured by two outcome variables: (1) primary outcome variables comprising the proportion of TCM physicians, TCM pharmacists, revenue from TCM drugs, and TCM prescriptions and (2) the secondary outcome variables, as proxies of westernization for TCM hospitals, comprising the number of medical equipment above RMB 10,000 and the proportion of surgery in inpatient visits. We used linear regression models with hospital-fixed effects to analyze time trends for the outcome variables. Results:The number of public TCM hospitals remained stable from 2004 to 2016, while the number of private TCM hospitals increased from 294 in 2004 to 1560 in 2016. There was a small percentage increase in the proportion of TCM physicians (0.280%), TCM pharmacists (0.298%), and revenue from Chinese medicines (0.331%) and TCM prescriptions (1.613%) per hospital per year. Chinese drugs accounted for less than a half of the total drug prescriptions, and accordingly, just one-third of the drug revenue was from Chinese medicines at TCM hospitals. The proportions of physicians, pharmacists, revenue from Chinese drug sales, and traditional medicine prescriptions never reach the 60% benchmark target for mainstream in TCM hospitals. As proxies for Western medicine practices in TCM hospitals, the number of medical equipment above RMB 10,000 rapidly rose by over 13 percent per hospital per year, but the proportion of inpatient surgeries declined by 0.830 percentage points per hospital per year, reflecting a mixed trend in the use of Western medicine practices. Conclusion:For the 2004-2016 period, traditional medicine, although making progress towards the mainstream benchmark of 60% TCM services, was still not mainstream at TCM hospitals.

Dataset Information

Lead screening for HIV-1 integrase (IN) inhibited by traditional Chinese medicine.

Publications

Lead screening for HIV-1 integrase (IN) inhibited by traditional Chinese medicine.

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