Rao, Roshan: Virtual Screening of Inhibitors Targeting HIV-1 Reverse Transcriptase

Title: Virtual Screening of Inhibitors Targeting HIV-1 Reverse Transcriptase

Name: Roshan Rao

Major: Pharmacy (PharmD)

School affiliation: Ernest Mario School of Pharmacy

Programs: Aresty Summer Science Program

Other contributors: Ashima Chopra, Eddy Arnold

Abstract: HIV (Human Immunodeficiency Virus) weakens the immune system and has resulted in 30 millions lives lost, without any established cure discovered. This project’s approach targeted an enzyme belonging to HIV called Reverse Transcriptase, which plays an important role in viral replication. In the first project, a virtual software called AutoDock was first validated for its effectiveness by comparing its results to already experimentally determined ligands. In the second project, AutoDock will be used to analyze developed fragment-based inhibitors to see if they successfully bind to HIV-1 Reverse Transcriptase. It was also observable that the virtual software FTrees could be used to create a larger inhibitor by matching and linking the fragments with other chemically favorable molecules. These results show that in silico research has the potential to be as effective in HIV drug discovery as lab-based procedures, as long as further analysis of the results is conducted.