Incorporating protein flexibility is a major challenge for docking-based virtual screening[1].With an increasing number of available crystal structures,ensemble docking with multiple protein structure
In continuation of our efforts to develop new,potent,low cytotoxic anti-HIV agents [1],a series of novel 2-(pyridin-3-yloxy)acetamide derivatives were designed derived from the privileged structures o
In current anti-HIV drug research field,diarylpyrimidines(DAPYs)represents the most potent and promising NNRTIs class for its excellent pharmacological profiles.Etravirine and rilpivirine,two most rep
Guided by crystal structures of HIV-1 RT/diarylpyrimidine(DAPY)complex,molecular modeling studies and our previous efforts,series of novel DAPY derivatives were rationally designed,synthesized,and eva
In this research,four novel substrates with long half-time have been designed and synthesized successfully(Scheme 1).After biological evaluation,all of them showed apparent bioluminescence emission in
In this article,a series of 1,2-naphthoquinones has been designed as novel Ca2+release activated Ca2+(CRAC)channel blockers by applying computer-aided drug design,and the preliminary screening indicat
In continuation of our efforts toward the discovery of potent HIV-1 NNRTIs with novel structures,a series of novel imidazopyridinylthioacetanilide derivatives were rationally designed via scaffold hop