Abstract
The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional π-acceptors, with subsequent application of the findings into a Ris pharmaceutical formulation with improved therapeutic properties. Molecular docking calculations were performed using Ris and its different charge-transfer complexes (CT) with picric acid (PA), 2,3-dichloro-5,6-dicyanop-benzoquinon (DDQ), tetracyanoquinodimethane (TCNQ), tetracyano ethylene (TCNE), tetrabromo-pquinon (BL), and tetrachloro-p-quinon (CL), as donors, and three receptors (serotonin, dopamine, and adrenergic) as acceptors to study the comparative interactions among them. To refine the docking results and further investigate the molecular processes of receptor–ligand interactions, a molecular dynamics simulation was run with output obtained from AutoDock Vina. Among all investigated complexes, the [(Ris) (PA)]-serotonin (CTcS) complex showed the highest binding energy. Molecular dynamics simulation of the 100 ns run revealed that both the Ris-serotonin (RisS) and CTcS complexes had a stable conformation; however, the CTcS complex was more stable.
Highlights
Risperidone (Ris) is a second-generation antipsychotic that has been used to treat psychotic disorders, including schizophrenia, since the 1990s [1,2]
Our findings show that the CTcS complex developed a ing energy
Our findings show that the CTcS complex developed a more stable combination than the RisS complex did
Summary
Risperidone (Ris) is a second-generation antipsychotic that has been used to treat psychotic disorders, including schizophrenia, since the 1990s [1,2]. Ris extends beyond the treatment of schizophrenia to the treatment or management of other psychiatric conditions, such as mood disorders and behavioral symptoms associated with autism [3,4]. Patients suffering from acute psychosis have a high prevalence of comorbid depression in up to 75% of the cases [5]. Given such a high prevalence of depression among patients with schizophrenia, treatment goals includes targeting multiple receptors responsible for such conditions. While dopaminergic receptors are responsible for schizophrenia [6], serotonergic receptors are responsible for depressive disorders [7]
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