Work

Simulation of Interaction Energy of Hemoglobin Docking with Nano Biomaterials for Hypoglycemic Treatment

Year: 2025

Type: article

Abstract: Simulation of the electronic and thermodynamic properties of deoxyhemoglobin docking with nano Cinnamon and Glucose, as well as the docking of glucose with hypoglycemic medications, were studied using the Gaussian 09 program. The optimized structures of the dockings were executed. The effect of the drug (Forxiga) and (nano Cinnamon) docking with deoxyhemoglobin was ascertained. The results show that the deoxyhemoglobin docking with nano Cinnamon causes a non-spontaneous change in Gibbs free energy. Moreover, the change in enthalpy indicates that every reaction is endothermic. Thus, it can be concluded that, whereas nano Cinnamon is docking with deoxyhemoglobin safe and harmless. Glucose has a negative effect on the human body's circulation. Structures have been modeled and prepared in the GaussView 6.0.16 program using density functional theory at the level (B3LYP), with basis set (6 -311G(d,p)).

Source: Journal of Nano Materials Impact

DOI: 10.71109/nmi.2025.1.2.8

Authors: Shaymaa A. Jaber, Bahjat B. Kadhim, Ali Taher Mohi

Institution: Mustansiriyah University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: hybrid

Funder: Mustansiriyah University