Abstract
Computer-aided drug design (CADD) methodologies have made great advances and contributed significantly to the discovery and/or optimization of many clinically used drugs in recent years. CADD tools have likewise been applied to the discovery of inhibitors of HIV-1 integrase, a difficult and worthwhile target for the development of efficient anti-HIV drugs. This article reviews the application of CADD tools, including pharmacophore search, quantitative structure–activity relationships, model building of integrase complexed with viral DNA and quantum-chemical studies in the discovery of HIV-1 integrase inhibitors. Different structurally diverse integrase inhibitors have been identified by, or with significant help from, various CADD tools.
Financial & competing interests disclosure
The authors have no potential conflicts with the subject matter or materials discussed in this manuscript. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.
No writing assistance was utilized in the production of this manuscript.
Supporting information
Several different identifiers, including standard InChIKey, FICuS Citation[121], SMILES and standard InChI of the compounds presented in this review have been calculated. This material is available free of charge via the internet at http://www.tandfonline.com/doi/suppl/10.4155/fmc.10.193/suppl_file/suppl_material.doc.