Abstract

This literature review reports on the current status of enzyme inhibition from the measurement of inhibitor parameters and enzyme–inhibitor design to enzyme engineering and homology modeling. It provides a brief introduction into the use of inhibitors from the purpose of development of new drugs to the impact of molecular engineering, nanomedicine, and nanotechnology. Computer-assisted enzyme-inhibitor design remains the most powerful approach for the generation of the structures of potential new drugs. There is presentation of a number of algorithms of computer software packages describing the enzyme's active site and the potential binding of inhibitor ligands. Appropriately, well-established relationships such as QSAR–CoMFA (Quantitative Structure Activity Relationship–Comparitive Molecular Field Analysis), CoMISA (Comparative Molecular Shape Indices Analysis), and EDDFA (Electron Density-Derived Field Analysis) are presented in order to show that fundamental biological principles are still very much in use in computer assisted design of inhibitors. This report also offers advantages and disadvantages of many, though not all, commercial software packages that have potential for use in inhibitor design. Finally, prospects are given for the use of texture mapping, evolutionary computing or genetic function algorithms in the creative design of new inhibitors and drugs.