Quantitative Structure-Activity Relationship for High Affinity 5-HT1A Receptor Ligands Based on Norm Indexes
Quantitative Structure-Activity Relationship for High Affinity 5-HT1A Receptor Ligands Based on Norm Indexes
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基于标准指数的高亲和力 5-HT1A 受体配体的定量构效关系
DOI：
10.1021/acs.jpcb.5b08980
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发表时间：
2015-12-24
影响因子：
3.3
通讯作者：
Ma, Peisheng
中科院分区：
文献类型：
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作者：
Jia, Qingzhu;Cui, Xue;Ma, Peisheng
芳基哌嗪类化合物是一类很有前途的5-羟色胺受体配体，能有效抑制5-羟色胺再摄取。在这项工作中，提出了一些范数指数描述符，并进一步利用它来建立一个预测88个芳基哌嗪衍生物的5-HT1A受体亲和力(pK(1))的模型。结果表明，该模型的校正系数(R-2)的平方为0.8891，交叉验证的平方相关系数(Q(2))为0.8082。此外，利用杠杆法对该模型的适用范围进行了验证，结果表明该模型具有较大的应用潜力。统计值和验证检验的结果表明，我们提出的基于范数指数的模型可以成功地用于预测芳基哌嗪类化合物的亲和力5-HT1a受体配体。
Arylpiperazine derivatives are promising 5-hydroxytryptamine (5-HT) receptor ligands which can inhibit serotonin reuptake effectively. In this work, some norm index descriptors were proposed and further utilized to develop a model for predicting 5-HT1A receptor affinity (pK(1)) of 88 arylpiperazine derivatives. Results showed that this new model could provide satisfactory predictions with the square of the correction coefficient (R-2) of 0.8891 and the squared correlation coefficient of cross-validation (Q(2)) of 0.8082, respectively. In addition, the applicability domain of this model was validated by using the leverage approach and results which suggested potential large scale for further utilization of this model. The results of statistical values and validation tests demonstrated that our proposed norm index based model could be successfully applied for predicting the affinity 5-HT1A receptor ligands of arylpiperazine derivatives.