Due to the complexity of multifactorial diseases, single-target drugs do not always exhibit
satisfactory efficacy. Recently, increasing evidence indicates that simultaneous modulation …

The development of multitarget-directed ligands (MTDLs) has become a widely focused
research topic, but rational design remains as an enormous challenge. This paper reviews …

Proteins are in constant motion between different conformational states with similar
energies. This has often been ignored in drug design. However, protein flexibility is …

We describe a novel method to develop energetically optimized, structure-based
pharmacophores for use in rapid in silico screening. The method combines pharmacophore …

Ideally, an anti-HIV drug should (1) be highly active against wild-type and mutant HIV
without allowing breakthrough;(2) have high oral bioavailability and long elimination half …

Nonnucleoside reverse transcriptase inhibitors (NNRTIs) nowadays represent very potent
and most promising anti‐AIDS agents that specifically target the HIV‐1 reverse transcriptase …

Non‐nucleoside reverse transcriptase (RT) inhibitors (NNRTIs) have become an inherent
ingredient of the drug combination schemes that are currently used in the treatment of …

Background: Efavirenz is a second-generation non-nucleoside inhibitor of HIV-1 reverse
transcriptase (RT) that has recently been approved for use against HIV-1 infection …

The structure of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
complexed with a 19-mer/18-mer double-stranded DNA template-primer (dsDNA) and the …

When a ligand binds to a protein, it is typically not in the lowest-energy conformation for the
unbound ligand and there is also a loss of conformational degrees of freedom. The free …