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

Authors : Mohammad Jahidul ISLAM, Ajoy KUMER, Md Wahab KHAN

Pages : 1-13

Doi:10.33435/tcandtc.843770

View : 22 | Download : 11

Publication Date : 2021-12-15

Article Type : Research Paper

Abstract :As there are a potential application of rhodium insert ignore into journalissuearticles values(0); complexes and rhodium insert ignore into journalissuearticles values(II); complexes in anticancer drug discovery, the key point of this study is to design new rhodiuminsert ignore into journalissuearticles values(0); complexes with amine ligand, and was estimated their properties. To predict the thermo-physical, chemical reactivity and biological activity of most expected rhodium insert ignore into journalissuearticles values(0); complexes with amine and alkyl amine were conducted by the computational method of density functional theory insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HOMO);, Lowest Unoccupied Molecular Orbital insert ignore into journalissuearticles values(LUMO); and HOMO-LUMO gap. Some descriptors, such as ionization potential, electronegativity, hardness, softness and electron affinity were estimated of rhodium insert ignore into journalissuearticles values(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.
Keywords : Rhodium, QSAR, HOMO, LUMO, IR, and ADMET