期刊
PHARMACEUTICALS
卷 15, 期 3, 页码 -出版社
MDPI
DOI: 10.3390/ph15030285
关键词
risperidone; charge-transfer complexes; antipsychotic drug; molecular docking
资金
- Deputyship for Research and Innovation, Ministry of Education in Saudi Arabia [1-441-120]
This study assessed the interactions between risperidone and traditional receptors and used the findings to improve the therapeutic properties of a pharmaceutical formulation. Molecular docking calculations and molecular dynamics simulations revealed that the complex of risperidone and serotonin had the highest binding energy and stability.
The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional 7 t-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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据