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| Virtual screening of double target inhibitor of RT(NNRTI)/IN against HIV from traditional Chinese medicine database |
| Hits 2338 Download times 1604 Received:February 12, 2018 |
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| DOI
10.11656/j.issn.1672-1519.2018.05.16 |
| Key Words
natural product;reverse transcriptase;integrase;double target inhibitor;virtual screening |
| Author Name | Affiliation | E-mail | | XIAO Zeyun | Drug Design Laboratory of the Basic Science Department, Logistics University of PAP, Tianjin 300309, China | | | LI Kai | Drug Design Laboratory of the Basic Science Department, Logistics University of PAP, Tianjin 300309, China
Pharmacy Department, Shanxi General Hospital of PAP, Taiyuan 030006, China | | | LI Aixiu | Drug Design Laboratory of the Basic Science Department, Logistics University of PAP, Tianjin 300309, China
Tianjin Key Laboratory for Prevention and Control of Occupational and Environmental Hazard, Tianjin 300309, China | liaixiu2006@126.com |
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| Abstract
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| [Objective] To find double target inhibitor of RT(NNRTI)/IN against HIV from natural products.[Methods] Molecular simulation and CADD technologies were used to build molecular similarity search model of double target inhibitor of RT(NNRTI)/IN against HIV, docking model of NNRTI and RT, docking model of INSTI and IN. Two strategies were used to screen Traditional Chinese Medicine Database(TCMD).[Results] The 35 molecules which docking scores with RT and IN were both above 6 were hit. There were flavonoids, alkaloids, glycosides, polyphenols, etc. Flavonoids(15) accounted for 42.86%.[Conclusion] Flavonoids are the main sources for the development of potential double target inhibitor of RT(NNRTI)/IN against HIV. These results provide new clues for the study of the dual target drugs of HIV derived from natural products. |
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