Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?
| Autor: | Estrella Ramos, Roxana M. del Castillo, Ana Martínez |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Agonist
Psychosis medicine.drug_class medicine.medical_treatment Dopamine Pharmacology 010402 general chemistry 01 natural sciences Pramipexole Dopamine receptor D2 0103 physical sciences medicine Humans Antipsychotic Risperidone 010304 chemical physics Chemistry Receptors Dopamine D2 Antagonist General Chemistry medicine.disease 0104 chemical sciences Computational Mathematics Models Chemical Graphite medicine.drug Antipsychotic Agents |
| Zdroj: | Journal of computational chemistryREFERENCES. 42(1) |
| ISSN: | 1096-987X |
| Popis: | Antipsychotics represent an effective therapy for schizophrenia (a chronic mental disorder). Their benefits are related to the interaction of the drugs with dopamine D2 receptor (D2R). Antipsychotics are classified as agonists or antagonists. One of the working hypotheses is that there is a charge transfer process between the drugs and the receptors, which is different for agonists and antagonists. To have more insight into the nature of the interaction of these molecules and the differences between agonists and antagonists, we analyze the interaction of graphene with three molecules: dopamine, pramipexole (an agonist of dopamine), and risperidone (an antagonist of dopamine). The idea is to use graphene as a simple model to analyze the charge transfer process of these three drugs. Optimized structures, atomic charges, and Density of States results indicate that global charges of dopamine and pramipexole are similar, while for risperidone, it is more than double. Pramipexole is an agonist, and the charge transfer process is similar to that of dopamine. Risperidone is an antagonist, and the charge transfer process is different from dopamine. The charge transfer is more significant with risperidone than with dopamine, and this could be related to the mechanism of action. This is in agreement with the working hypotheses that establish that it is possible to distinguish between agonists and antagonists since they have different capacity to transfer charge. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Plný text