关键词: N型钙通道阻滞剂, 定量构效关系, 量子化学, 自组织分子场分析

The quantitative structure-activity relationship study has been made on a series of N-methyl- N-substituted dipeptide derivative acting as N-type calcium channel blocks, using some structural and quantum chemical parameters. The self-organizing molecular field analysis method was also used to build a 3D quantitative structure-activity relationship model. It has been found that the van der Walls volume of molecule and the energy of the lowest unoccupied molecular orbital are the main independent factors contributing to the biological activity of the compounds. The solvent accessible area of the N-substituted groups is also important variable in terms of the N-type calcium channel blocker activity. The 3D quantitative structure-activity relationship model can prove the results demonstrated above. These research results can provide valuable information for designing potent N-type calcium channel blocks with high affinity.

Key words: N-type calcium channel blocker, QSAR, quantum chemistry, self-organizing molecular field analysis