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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.
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 many become a promising lead compound of NNRTIs for AIDS therapy.