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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 9
BKCSDE 33(9)
September 20, 2012 


Pharmacophore Hypothesis for Atypical Antipsychotics

Kondapalli Venkata Gowri Chandra Sekhar*, Devambhatla Ravi Kumar Vyas, Hunsur Nagendra Nagesh, Vajja Sambasiva Rao
Pharmacophore, Hypothesis, HipHop, Atypical antipsychotics, CATALYST
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.
2930 - 2936
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