Simulation of Interaction Energy and Thermodynamic Investigations of Hemoglobin Docking with Nanomaterial in Heroin Addiction Case

The study analyzed the thermodynamic parameters of Gibbs free energy, enthalpy, and entropy using the B3LYP function with basis set 6 – 311G(d,p) and density functional theory in the Gaussian 16 software program. The results showed that the Gibbs free energy of oxygen is spontaneous, which facilitating the docking process with deoxyhemoglobin. The change in Gibbs free energy of oxyhemoglobin is (0.566 eV) and this value is used as a standard to compare all other results. The Gibbs free energy of deoxyhemoglobin is greater than both Gibbs energies of the heroin and nano cinnamon, and all entropy values are positive, indicating that all compounds release heat. The total energy is more stable than the total amount of oxygen, and the binding energy is unstable for all substances. The study also found that heroin and nano cinnamon do not directly affect deoxyhemoglobin, but rather affect it gradually due to non-spontaneous reactions. Nano cinnamon works well as a treatment to get rid of the negative effects of heroin on the body.