Structural analysis and electronic properties of transition metal ions (Ni2+, Fe2+, Mn+ and Co+) with psoralen biomolecule as an anticancer drug

Abstract

In the current research, the density functional theory (DFT) method is used to investigate the effects of cation-π interaction on complexes formed by psoralen drug with metal cations (Ni2+, Fe2+, Mn+ and Co+). The calculations are performed in the gas phase and the water and carbon tetrachloride (CCl4) solvents. The interactions generated in the complexes are analyzed using the atoms in molecules (AIM) and the natural bond orbital (NBO) approaches. The results indicate that the absolute amount of the binding energy of complexes in the polar solvent is less than the non-polar solvent while in the gas phase it is more than solution. The obtained data also show that with increasing polarity of the solvent, the stabilization energy of the complexes increases. To gain a better insight into the mentioned interactions, the descriptors of chemical reactivity such as energy gap, hardness, softness and electronic chemical potential are also explored. Our findings display that the studied complexes have high chemical stability and low chemical reactivity in the solution relative to the gas phase.