The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study

Abstract

As there are a potential application of rhodium (0) complexes and rhodium (II) complexes in anticancer drug discovery, the key point of this study is to design new rhodium(0) complexes with amine ligand, and was estimated their properties. To predict the thermo-physical, chemical reactivity and biological activity of most expected rhodium (0) complexes with amine and alkyl amine were conducted by the computational method of density functional theory (DFT). The thermo-physical parameters, such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy and heat of formation were calculated, as well as chemical reactivity, for example, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) and HOMO-LUMO gap. Some descriptors, such as ionization potential, electronegativity, hardness, softness and electron affinity were estimated of rhodium (0) complexes. To explain about biological indication, the charge density, surface area grid, volume, LogP, polarizability, refractivity and molecular mass had also calculated. The ADMET was illustrated through the online database AdmetSAR for the safe uses and toxicological evidence. Regarding the chemical reactivity study in view of softness and LUMO HOMO gap, the L03 is a more suitable drug than others, and stands for that secondary alkyl amine as ligand is more effective than primary and tertiary amine ligands.