Citation: Tao Liu, Ai Xiu Li, You Pan Miao, Ke Zhu Wu, Yi Ma. Screening of new non-nucleoside reverse transcriptase inhibitors of HIV-1 based on traditional Chinese medicines database[J]. Chinese Chemical Letters, ;2009, 20(11): 1386-1388. doi: 10.1016/j.cclet.2009.04.007 shu

Screening of new non-nucleoside reverse transcriptase inhibitors of HIV-1 based on traditional Chinese medicines database

Tao Liu ^a, ,
Ai Xiu Li ^a,b ,
You Pan Miao ^a ,
Ke Zhu Wu ^a ,
Yi Ma ^c

a Drug Design Laboratory of the Basic Science Department, Medical College of Chinese People's Armed Police Force, Tianjin 300162, China;
b Tianjin Key Laboratory for Biomarkers of Occupational and Environmental Hazard, Medical College of Chinese People's Armed Police Force, Tianjin 300162, China;
c The State Key Laboratory of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China

Received Date: 5 January 2009

Fund Project: This work was supported by the grants from Chinese National Science Foundation (No. 30472166)and the Tianjin Commission of Sciences and Technology under the Contract (No. 06YFGZSH07000).

HIV-1 RT is an important target for the treatment of AIDS. There are two major classes of antiviral agents that inhibit HIV-1 RT have been identified, nucleoside RT inhibitors (NRTIs) and non-nucleoside RT inhibitors (NNRTIs). In this report, a noval class of non-nucleoside compound with potential RT inhibitory activity were found from the traditional Chinese medicines database (TCMD) using a combination of virtual screening, docking, molecular dynamic simulations, where results were ranked by scoring function of the docking tool. The result indicates that M4753 (a compound derived from TCMD) has not only the lowest bonding energy but also the best match in geometric conformation with the forthcoming NNRTIs. Accordingly M4753 might possibly become a promising lead compound of NNRTIs for AIDS therapy.
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