Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study
作者： Ming Hao , Yan Li , Hanqing Li , Shuwei Zhang
DOI: 10.3390/IJMS12085011
关键词: Steric effects 、 Computational chemistry 、 Binding site 、 Protein structure 、 Chemistry 、 Hydrogen bond 、 Quantitative structure–activity relationship 、 Molecule 、 Molecular dynamics 、 Molecular Docking Simulation
摘要: 5-HT6 receptor has been implicated in a series of diseases including anxiety, depression, schizophrenia and cognitive dysfunctions. ligands have reported to play significant role the treatment for central nervous system (CNS) diseases. Presently, large 223 were studied using combinational method by 3D-QSAR, molecular docking dynamics calculations further improvement potency. The optimal 3D models exhibit satisfying statistical results with r2ncv, q2 values 0.85 0.50 CoMFA, 0.81 0.53 CoMSIA, respectively. Their predictive powers validated external test set, showing r2pred 0.71 0.76. contour maps also provide visual representation contributions steric, electrostatic, hydrophobic hydrogen bond fields as well prospective binding models. In addition, agreement between simulation proves rationality developed These results, we hope, may be helpful designing novel potential ligands.
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