Quantitative structure-activity relationship of nineteen matrix metalloproteinase inhibitors based on quantum chemical descriptors, heat of formation; steric energy; total energy; energy of highest occupied molecular orbital; energy of lowest unoccupied molecular orbital; absolute hardness and electronegativity, has been studied. For QSAR prediction, the 3D structures of the inhibitors have been drawn and their geometries have been optimized with the help of CAChe software by using PM3 hamiltonian. The purpose of the study is to test the suitability of the above quantum chemical parameters as possible biological activity descriptor in the development of QSAR. Results emanated from the study show that heat of formation, steric energy, total energy and energy of lowest unoccupied molecular orbital can be used as descriptors of biological activity. On the basis of the derived models one can build up a theoretical basis to access the biological activity of the inhibitors of the same series.
