Due to genotypic mutations of HIV-1 Reverse Transcriptase (HIV-1 RT) as a causative agent of Anti-AIDS therapy, computational drug discovery research including 3D-QSAR, quantum chemical calculations, virtual screening, de novo design, combinatorial library design, protein-ligand interaction simulation, large-scale molecular dynamics simulations, drug-likeness analysis and ADME/T (Adsorption, Distribution, Metabolism, Excretion and Toxicology) prediction have been used to investigate structural and energetic properties of the Non-noncleoside reverse transcriptase inhibitors (NNRTIs). In addition, biophysical experiments have been also performed to verify the computational design based on several biophysical technologies, such as biological activity assays, including enzyme assay, X-ray crystallographic and NMR spectroscopic studies on enzymes, and enzyme kinetics study, which can be used to determine ligand-receptor interaction. Molecular recognition on host-guest interaction have been also investigated. Based on the obtained structural and energetic properties, these can lead to the structural requirement for the next generation HIV-1 RT inhibitor which are needed to be further developed for high potent NNRTIs.

Structural requirement for new generation of HIV-1 reverse transcriptase inhibitor: Cheminformatics approach

244th National Meeting (2012)

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