QSAR Study ofPeptidic HIV-1 Protease Inhibitors

The implications for the ability of energy descriptors heat of formation, total energy, highest occupiedmolecular orbital energy, lowest unoccupied molecular orbital energy, electron affinity and ionizationpotential to describe the biological activities of peptidic hiv-i protease inhibitors are discussed. the relationships between observed biological activity, log lie, and the descriptors are established. the suitability of these parameters has been tested by predicting the biological activity of inhibitors. for prediction of the activity of the inhibitors , qsar model have been developed. prediction of the biological activity of the inhibitors has shown that the best qsar model,can be constructed from quantum-chemical properties, heat of formation, total energy, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy and ionization potential. this finding proved thatthese properties are the prerequisite to describe the electronic structure ofthe drugs . on the basis of the derived models, one can build up a theoretical basis to access the biological activity of the compounds of the same series.