Computational studies of physicochemical parameters on optically active anticancer eta-lactams

The current study investigates the correlation between in vitro anticancer activity and physicochemical parameters of a few specific optically active ss-lactams. Theoretical studies on enantiomeric trans-ss-lactams were performed using different quantum mechanical and classical mechanical methods. The computational methods used in this study include Density Functional Theory (DFT) method, Moller-Plesset (MP) method, Hartree-Fock (HF) method, Semi-empirical method, and Molecular Mechanics (MM) method. Physicochemical and geometrical parameters such as weight, total energy, solvation energy, dipole moment, the energy of the highest occupied molecular orbital (E HOMO), the energy of the lowest unoccupied molecular orbital (E LUMO), polarizability, the octanol-water partition coefficient (Log P), polar surface area (PSA), the number of hydrogen bond donors (HBDs), the number of hydrogen bond acceptors (HBAs), the surface area, volume of the molecule, ovality, energy gap (Delta E), ionization potential (I), electron affinity (A), electronegativity (chi), global hardness (eta), softness (sigma), chemical potential (mu) and global electrophilicity index (omega) are analyzed to identify a correlation with experimental anticancer activity of ss-lactams. To the best of our knowledge, this is the first report on the relationships between physicochemical parameters and anticancer activities of optically active ss-lactams.