Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

Keyphrases

• Guided Optimization 100%
• Catechol 100%
• Diether 100%
• Anti-HIV Agents 100%
• HIV-1 Reverse Transcriptase 50%
• Substructure 50%
• Uracil 50%
• Linker 50%
• Active Compounds 50%
• Phenyl Ring 50%
• Binding Energy 50%
• Perturbation Calculation 50%
• Free Energy Perturbation 50%
• Substitution Pattern 50%
• Relative Free Energy 50%
• Halogen Bond 50%
• Non-nucleoside Reverse Transcriptase Inhibitor (NNRTI) 50%

Chemistry

• Catechol 100%
• Anti-HIV Agent 100%
• Diether 100%
• Nucleoside 50%
• Free Energy of Binding 50%
• Free Energy 50%
• Halogen 50%
• Uracil 50%

Pharmacology, Toxicology and Pharmaceutical Science

• Catechol 100%
• Anti Human Immunodeficiency Virus Agent 100%
• Halogen Bond 50%
• RNA Directed DNA Polymerase 50%
• Warfarin 50%
• Nucleoside 50%
• Uracil 50%