Simulation of Structural, Electronic and Pharmacodynamics Properties of Developed Zeolite Docking with Hemoglobin

Abstract

The study included simulating the preparation of the structure of zeolite with its natural square structure in its simplest form, in addition to the structure of the developed zeolite, where the square zeolite was developed by adding one atom of copper or iron, in addition to the preparation of the cubic zeolite. Simulation of the structural and electronic properties of zeolite and developed zeolite structures was studied, using density functional theory at the B3LYP level and the 6 – 311G(d,p) basis set. The above properties of non-oxidized and oxidized hemoglobin were also simulated, for the purpose of making a comparison between it and the coalescence of developed zeolite with non-oxidized hemoglobin, to know the effect of the developed zeolite structures on hemoglobin as a pharmacodynamics properties. The Gibbs free energy was calculated for the docking of oxygen with non-oxidized heme, which was (-51.624 eV) as well as for the zeolite structures developed after docking with non-oxidized heme, which was (94814.14175 eV) for Fe - zeolite with DHB and (4107.871817 eV) for Cu - zeolite with DHB. Through the thermodynamic results, it was shown that the docking process of the developed zeolite structures with non-oxidized hemoglobin is non-lethal and harmless and is similar to the docking process of oxygen with heme. It can be concluded from this, that the developed zeolite structures can be used in medical applications, such as participating in treatment, delivering medications, or carrying medications inside the human body.