Volume 34, Issue 2 (5-2023)
Studies in Medical Sciences 2023, 34(2): 98-108 |
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Hamedani S. THEORICAL INVESTIGATION OF ADSORPTION OF ANTI-PARKINSON'S DRUG LEVODOPA ON THE B12N12 NANOCAGE SURFACE AS A DRUG DELIVERY VEHICLE: A QUANTUM CHEMICAL STUDY. Studies in Medical Sciences 2023; 34 (2) :98-108
URL: http://umj.umsu.ac.ir/article-1-5904-en.html
URL: http://umj.umsu.ac.ir/article-1-5904-en.html
Assistant Professor, Department of Basic Sciences, Islamic Azad University Abhar, Abhar, Iran , sh_hamedani2004@yahoo.com
Abstract: (1734 Views)
Background & Aim: In recent years, great interest has emerged in the development of nanocarriers, especially boron nitride nanostructures for targeted drug delivery. Chemical instability and structural stability of boron nitride nanocages are the two factors that have made these substances suitable as drug deliveries. Nanocages improve the performance of the drug and reduce its side effects by altering the pharmacokinetic properties and slowing the release of the drug. In this study, the interaction of levodopa with boron nitride nanocage and possibility of stable complex formation between them were investigated using the theoretical study.
Materials & Methods: The present study was evaluated with the purpose of investigating the performance of nanocage (B12N12) for the adsorption of levodopa (LD) using quantum computations of density functional theory at the B3LYP/6-31G(d,P) level of theory by the Gaussian 09W Program.
Results: Using optimized structures, chemical activity parameters such as gap energy, chemical hardness, graphs of density of state, electronic properties, thermodynamic parameters and adsorption energy were discussed. The measured adsorption energy was -47.49 (kcal/mol). The distribution of electron charge also indicated the continuity of electron clouds between drug and nanocage.
Conclusion: It was found that the electronic properties of the B12N12 were very sensitive to the presence of levodopa molecules so that the energy gap of nanocage is changed about 35.8% after the adsorption process. The results of the charge analysis between two molecule showed that the most important charge transfer was from the electron pair of non-bonding orbital of oxygen of the drug molecule to the anti-bonding orbital of the boron atom of the nanocage. Also analysis of adsorption energy and thermodynamic functions showed that complex formed is stable. Based on the results of this research, it seems boron nitride nanocages can be considered as carriers of the anti-parkinson's drug levodopa within the biological systems.
Materials & Methods: The present study was evaluated with the purpose of investigating the performance of nanocage (B12N12) for the adsorption of levodopa (LD) using quantum computations of density functional theory at the B3LYP/6-31G(d,P) level of theory by the Gaussian 09W Program.
Results: Using optimized structures, chemical activity parameters such as gap energy, chemical hardness, graphs of density of state, electronic properties, thermodynamic parameters and adsorption energy were discussed. The measured adsorption energy was -47.49 (kcal/mol). The distribution of electron charge also indicated the continuity of electron clouds between drug and nanocage.
Conclusion: It was found that the electronic properties of the B12N12 were very sensitive to the presence of levodopa molecules so that the energy gap of nanocage is changed about 35.8% after the adsorption process. The results of the charge analysis between two molecule showed that the most important charge transfer was from the electron pair of non-bonding orbital of oxygen of the drug molecule to the anti-bonding orbital of the boron atom of the nanocage. Also analysis of adsorption energy and thermodynamic functions showed that complex formed is stable. Based on the results of this research, it seems boron nitride nanocages can be considered as carriers of the anti-parkinson's drug levodopa within the biological systems.
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