Pharmacophore Hypothesis for Atypical Antipsychotics

Bulletin of the Korean chemical society

Devambhatla Ravi Kumar Vyas¹  Kondapalli Venkata Gowri Chandra Sekhar¹  Hunsur Nagendra Nagesh¹  Vajja Sambasiva Rao¹ 

关键词: Pharmacophore;    Hypothesis;    HipHop;    Atypical antipsychotics;    CATALYST;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

A three-dimensional pharmacophore hypothesis was developed for atypical antipsychotics in order to map common structural features of highly active compounds by using HipHop in CATALYST program. The pharmacophore hypotheses were generated using 12 compounds as training set and validated using 11 compounds as test set. The most predictive hypothesis (Hypo1) comprises five features viz. two hydrophobic regions, two hydrogen bond acceptor lipid and one aromatic ring. In the absence of information like crystallized structure of 5-HT2A receptor and binding mode of antipsychotics with 5-HT2A receptor, this hypothesis will serve as a potentially valuable tool in the design of novel atypical antipsychotics acting primarily at 5-HT2A and D2 receptors.

【 授权许可】

Unknown