جستجوی مقالات مرتبط با کلیدواژه « لوودوپا » در نشریات گروه « پزشکی »

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.

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.

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.

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.

Background & Aims:

The overall goal of utilizing nanotubes in drug delivery is to treat a disease effectively with minimum side effects and control the drug release rate. With common methods of taking the medication, such as orally and intravenously, the drug is distributed throughout the body, and the whole body is affected by the drug, and adverse side effects occur. With the development of new methods of drug delivery, maximum effectiveness can be achieved without harming other tissues. In this research, considering the importance of Levodopa as the first line of treatment for Parkinson's disease, the interaction of this drug on boron nitride nanotubes (BNNTs) as a carrier and the possibility of forming a stable complex between them was investigated.

Materials & Methods:

In the present thermodynamic study, the adsorption of Levodopa on boron nitride nanotubes was investigated using density functional theory (DFT). B3LYP/6-31G(d) method and basis set was used to optimize the structure of nanoboron nitride and Levodopa drug. The interaction energy was calculated in order to determine the stability of drug adsorption on boron nitride nanotubes.

The amount of absorpted energy and enthalpy change were negative and so the absorption process was exothermic and thermodynamically favorable. The results of Natural Bonding Orbital (NBO) theory calculations showed that Levodopa has the role of electron donor and boronitride nanotube has the role of electron acceptor, which has changed the stability energy of the bonds in the nanotube. The same effect was also proved by molecular electrostatic potential. Analysis of the results obtained from the atom-in-molecule theory (AIM) revealed the partial covalent nature of the levodopa-nanotube complex.

The results of the study of adsorption energy, thermodynamic functions, structural parameters, AIM parameters, and NBO analysis showed that the drug absorption process was favorable and considering the possibility of forming a stable complex, bornitride nanotubes are expected to be suitable carriers for delivering Levodopa to target cells.