Drug Discovery and Design of Inhibitors of Bacteria N5-CAIR Mutase and Hepatitis C Virus NS3 Protease

The use of computational strategies in the design of novel therapeutic agent is a rapidly growing field. The research presented here utilized Computer-aided Drug Design and Chemoinformatics techniques against two antimicrobial targets: bacteria N5-CAIR mutase (PurE) and Hepatitis C Virus NS3 protease. The first part of this dissertation describes our efforts on the identification of novel PurE inhibitors by virtual screening and post High Throughput Screening (HTS) analysis. The second part of this thesis is focused on the computational evaluation of one Hepatitis C Virus (HCV) NS3 protease inhibitor with pan-genotypic activities as well as activity against both wide type and mutants, and backup latent hit series for future chemical development were proposed by post HTS analysis.