Abstract

This study investigates the correlation between in vitro anticancer activity and dipole moments of beta lactams by calculating the dipole moment with five different semiempirical methods (Austin model 1/Recife model 1/Parametric model number 3/Parametric model number 6/ Modified neglect of differential overlap). Dipole moment value is analyzed to identify a correlation of experimental anticancer activity of beta lactams. To the best of our knowledge, this is the first report on relationship between dipole moment and anticancer activities of beta lactams. Six beta lactam compounds are considered for this study. It is observed that the active compounds have a significantly higher dipole moment value (ranging from 5.12 to 4.3) compared to inactive compounds (ranging from 3.8 to 2.29). These data indicate that dipole moment might be a useful parameter for the estimation of the biological activity of beta lactams. This study also aims to determine the most prominent descriptor for cytotoxic activity of beta lactams to aid the development of more active anticancer agents.