Abstract:
The aim of the present study is to find the molecular descriptors responsible for the
variety of anticancer activities. In this study, fifty marine natural products molecules,
those had confirmed to show anticancer activities experimentally, were selected to be
evaluated their physical parameters using quantum mechanical software package
Gaussian 09 at the theoretical level of B3LYP/DFT 6-310 (d,p). The outputs of this
program such as SCF Energy, molecular orbital energies (LUMO, HOMO, energy
band gap), dipole moment and thermodynamics properties (enthalpy, entropy, and
free-energy of formation, ZPVE) along with other predictors ·(molecular mass,
number of selected atoms, number of aromatic and number of non-aromatic rings)
were then statistically analyzed using statistical software package of SPSS version
20.0 by employing the principle component analysis procedure; taking only into
consideration all the factor-loading of greater than 0.30.
