Molecular modeling of 5-Oxo-3-substituted pyrrlidine -2-carboxylic acid derivatives pure as protease inhibitors

Abstract

Ab initio molecular orbital theory with the HF/6-31G basis has been used to investigate the geometries and preferred conformations for L- proline, novel derivatives of pyrrolidine 2- carboxylic acid derivatives and a few N-acetyl derivatives.  Fifteen products were tested and predicated their some physical parameters for the MM2 molecular mechanics program as well as protease inhibitors. Huckel’s molecular orbital theory is a convenient method of expressing the energy levels generated by the p- orbitals of carbon atoms (HOMO& LUMO). The aim was designated to study the molecular docking at the gorge site and PAS of Protease inhibitors (PI) by the program MOE as well as predication of ADME/T. In conclusion, the selected compound of pyrrlidine -2- carboxylic acid derivative compound 9 show 100% inhibition of protease.