Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

被引：30

作者：

Alhomrani, Majid ^{[1
,2
]}

Alsanie, Walaa F. ^{[1
,2
]}

Alamri, Abdulhakeem S. ^{[1
,2
]}

Alyami, Hussain ^{[3
]}

Habeeballah, Hamza ^{[4
]}

Alkhatabi, Heba A. ^{[5
,6
,7
]}

Felimban, Raed, I ^{[5
,8
]}

Haynes, John M. ^{[9
]}

Shakya, Sonam ^{[10
]}

Raafat, Bassem M. ^{[11
]}

Refat, Moamen S. ^{[12
]}

Gaber, Ahmed ^{[2
,13
]}

机构：

[1] Taif Univ, Fac Appl Med Sci, Dept Clin Labs Sci, POB 11099, At Taif 21944, Saudi Arabia

[2] Taif Univ, Ctr Biomed Sci Res CBSR, Deanship Sci Res, POB 11099, At Taif 21944, Saudi Arabia

[3] Taif Univ, Coll Med, POB 11099, At Taif 21944, Saudi Arabia

[4] King Abdulaziz Univ, Fac Appl Med Sci Rabigh, Jeddah 21589, Saudi Arabia

[5] King Abdulaziz Univ, Fac Appl Med Sci, Dept Med Lab Sci, Jeddah 21589, Saudi Arabia

[6] King Abdulaziz Univ, Ctr Excellence Genom Med Res CEGMR, Jeddah 21589, Saudi Arabia

[7] King Abdulaziz Univ, King Fahd Med Res Ctr, Hematol Res Unit, Jeddah 21589, Saudi Arabia

[8] King Abdulaziz Univ, Ctr Innovat Personalized Med CIPM, 3D Bioprinting Unit, Jeddah 21589, Saudi Arabia

[9] Monash Inst Pharmaceut Sci, 381 Royal Parade Parkville, Melbourne, Vic 3052, Australia

[10] Aligarh Muslim Univ, Fac Sci, Dept Chem, Aligarh 202002, Uttar Pradesh, India

[11] Taif Univ, Coll Appl Med Sci, Dept Radiol Sci, POB 11099, At Taif 21944, Saudi Arabia

[12] Taif Univ, Coll Sci, Dept Chem, POB 11099, At Taif 21944, Saudi Arabia

[13] Taif Univ, Coll Sci, Dept Biol, POB 11099, At Taif 21944, Saudi Arabia

来源：

PHARMACEUTICALS | 2022年 / 15卷 / 03期

关键词：

risperidone; charge-transfer complexes; antipsychotic drug; molecular docking; CHARGE-TRANSFER INTERACTION; GENERAL FORCE-FIELD; TRANSFER COMPLEXES; DRUG; SCHIZOPHRENIA; NEUROLEPTICS; CLOZAPINE; ACCEPTORS; DOCKING; DONOR;

D O I：

10.3390/ph15030285

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页数：16

共 51 条

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