Abstract
Treatment and prevention of HIV/AIDS infections represents a significant global challenge, with this being the cause of a substantial number of deaths each year. HIV-CA, the protein responsible for protecting the viral RNA and facilitating reverse transcription, has emerged as an important target in drug discovery. This review applies various computer drug discovery tools for the analysis and understanding of not only the HIV-CA protein, but also the ligands reported to bind to the site at the NTD-CTD interface between two capsid monomer units. Combining this evaluation with reported experimental data, highlights the effects that changes to the ligands make to the binding affinity. This analysis, including identifying areas of the ligand that have not been adequately explored, allows for the generation of guidelines that can be applied to the design of novel ligands that bind to HIV-CA.