COMPUTER-ASSISTED MOLECULAR GRAPHICS AND MOLECULAR MECHANICS SIMULATIONS IN THE DESIGN OF PYRROLINONE-BASED C2-SYMMETRICAL HIV-1 PROTEASE INHIBITORS

Three-dimensional coordinates of the human immunodeficiency virus-1 (H IV-1) protease enzyme are known. There is a specific catalytic site in this protein which is responsible for its activity. Molecular models of this enzyme have been constructed on a computer. Pyrrolinone-based C2-symmetric inhibitors have been engineered and appraised by computat ional techniques, notably molecular graphics and molecular mechanics f or their ability to obstruct normal function of HIV-1 protease enzyme. A novel characteristic of the inhibitors is that they are nonpeptidal .