Abstract
The current study investigates the importance of molecular structure analysis based on density functional theory (DFT) with a focus on Taxol, Taxotere, and related compounds. Numerous physicochemical parameters of these compounds with respect to their biological activity are calculated and compared. The physicochemical properties such as dipole moment, the volume of the molecule, molecular weight, total energy, solvation energy, E HOMO, E LUMO, log P, polarizability, HBD count, HBA count, area, PSA, ovality are calculated. These parameters are important for quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) analysis. Frontier molecular orbitals energy diagram and their bandgap provide indications about chemical reactivity and kinetic stability of these compounds. Important parameters such as ionization potential, electron affinity, electronegativity, global hardness, softness, chemical potential, and global electrophilicity index are also identified. The graphical models of Taxol, Taxotere and corresponding isomers were also analyzed to evaluate the differences in the molecular charge distributions.