Cancer is the worldwide health problem and the most frightening disease of humans. Modification of natural product lead is an important way to find promising anticancer agents. The β-carboline alkaloids present in medicinal plants have recently drawn attention due to their antitumor properties. Nine harmine derivatives (including harmine) were investigated for their antitumor effects and acute toxicities in mice, and the structure–activity relationship (SAR) was also analyzed by Qi Chen et al. In the present study, density functional theory calculations have been carried out in order to get insight into the structure and property information for this series of molecules. Descriptors such as total energy, gap energy, HOMO and LUMO energies, dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), and ionization potential (I), provide vital information about the activity of nine harmine derivatives. Further, we utilized our recently proposed model descriptor defined based on such calculated parameters to predict the antitumor activity/neurotoxicity of β-carboline alkaloids. Furthermore, satisfactory quantitative SAR models were derived to calculate the activities values from the DFT-computed electronic parameters.
Research on Chemical Intermediates – Springer Journals
Published: Aug 15, 2012
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