Benzimidazole derivatives, especially 2-phenylbenzimidazole with various
substituents on the C-5, C-2, and C-6 positions, are so important in
pharmaceutical chemistry. Multiple linear regression was applied to predict
the activity of 27 novel 2-phenylbenzimidazole derivatives as anticancer
agents. At first, we effort to create a QSAR model for a selected series of
novel 2-phenyl-benzimidazole with density functional theory and molecular
docking descriptors. Then, we tried to investigate the nature of the
interactions between 2-pheny-lbenzimidazole derivatives and the Estrogen
Receptor by using the molecular docking method. Six descriptors of MATS4e,
GATS5e, R6v, R1v+, dipole moment, and torsional free energy were selected
for modelling. Due to docking results, increasing the binding energy, and
decreasing the dipole moment could be increasing of inhibitor activity.
A theoritical study of Curcuma longas anticancer agents, curcumin I and curcumin II, ın blood and gas by using density functional theory (DFT) and hartreefock (HF)