Frontier Research for HIV-1 Reverse Transcriptase Inhibitor Discovery

Abstract

Three research platforms have been established for innovative research on Anti-AIDS
drug discovery. Computational Drug Discovery platform includes structural modification of
Natural products and organic syntheses, QSAR, quantum chemical calculations, virtual
screening, de novo design, combinatorial library design, protein-ligand interaction
simulations, large-scale Molecular Dynamics simulations, drug-likeness analysis and
ADME/T prediction. In addition, Biological-physicochemical experimental platform has
been set up to verify and realize the computational design based on several biophysical
technologies, such as biological activity assay, including enzyme assay and cell-based assay,
X-ray crystallographic and NMR spectroscopic studies on enzymes, enzyme kinetics study,
and isothermal titration calorimetry (ITC), which can be used to determine ligand-receptor
interaction and protein-protein/DNA interaction. Another goal is to set up a Development of
methodology and nanopolymer platform to develop fluorescence resonance energy transfer
materials for biological assay which might lead to high throughput screening technology
development. It is hoped that the obtained results will provide drug candidates for drug
development, and the platform as to how cooperative and interdisciplinary work can be
carried out to further advance this crucial area of research.