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Citation: KONG Ren, XU Xue-Mei, CHEN Wei-Zu, WANG Cun-Xin, HU Li-Ming. Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Anta nists[J]. Acta Physico-Chimica Sinica, ;2007, 23(09): 1325-1331. doi: 10.1016/S1872-1508(07)60067-9 shu

Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Anta nists

1.
College of Life Sciences and Bioengineering, Beijing University of Technology, Beijing 100022, P. R. China

Received Date: 19 April 2007
Available Online: 19 July 2007

A three-dimensional pharmacophore model was developed for a considerable number of pyrrolidine-based and butane-based chemokine (C-C motif) receptor 5(CCR5) anta nists, which can block the entry of human immunodeficiency virus type 1 (HIV-1) by inhibiting the interaction of HIV-1 envelope protein and CCR5. The pharmacophore model was generated using a training set consisting of 25 carefully selected anta nists with the diverse molecular architecture and bioactivity, as required by the Catalyst/HypoGen program. The activity of the training set molecules expressed in IC50 ( half-inhibitory concentration) covered from 0.06 to 10000 nmol·L-1. The most predictive pharmacophore model (Hypo 1), consisting of two positive ionizable points and three hydrophobic groups, had a correlation of 0.924 and a root mean square of 1.068, and a cost difference of 63.67 bits between the null cost and the total cost. The model was applied in predicting the activity of 74 compounds as a test set. The results indicated that the model was able to provide clear guidelines and accurate activity prediction for novel anta nist design.
- CCR5; HIV-1; Pharmacophore model; Ligand-based drug design
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