Computer Aided Drug design to inhibit HIV protease

Darunavir is a drug often used to treat HIV/AIDS (Human Immunodeficiency Virus/Acquired Immunodeficiency Syndrome. Darunavir inhibits the HIV protease. The protease cleaves the viral protein, allowing the virion to fully mature. The primary goal of this study was to use Darunavir as a template to design a drug with optimized binding affinity. Molecular modeling programs SeeSAR, admetSAR, and SwissADME served as tools to design molecules and measure medicinal properties such as binding affinity, ligand-lipophilicity efficiency, interactions within the molecule, absorption, distribution, metabolism, excretion, toxicity, and synthetic accessibility. Using these programs, the 10 best compounds were determined based on binding affinity. The binding affinity of Darunavir was approximately 5.073x1018 nanomolar. The binding affinity of the best molecule was approximately 1.944 nanomolar, improving the binding affinity by over 2.610x1018 times. These findings may provide insight for designing drugs for HIV/AIDS, as well as the Computer Aided Drug Design process in general