Abstract
This study is an attempt to improve the biological activity of boceprevir, an important HCV-NS3 protease inhibitor. This is performed through the suggestion of 8 modified compounds of boceprevir and testing their biological activity in silico. At PM3 level of theory, the electronic and Quantitative Structure Activity Relationship (QSAR) descriptors of the suggested compounds are calculated. Based on the values of these descriptors, the proposed compound 7 (with fluorinated sulfonamide at position R-1, 1,3-dithiolane ring at position R-2 and cyclopropane at position R-3) has better biological activity as NS3 protease inhibitor than unmodified boceprevir.