Application of Pseudoreceptors

The pseudoreceptor modeling concept was utilized for (i) reconstruction of experimentally determined receptor sites, (ii) exploration of crucial ligand-receptor interaction sites and (iii) prediction of pharmacological activities of molecules, sometimes compared with results derived from other 3D-QSAR techniques. 

Although the orientations and calculated free binding energies of the sulfonamide ligands are not presented in the original paper, reconstruction of the receptor site via a pseudoreceptor approach was promising and stimulated further activities. 

Sippl et al. [25] developed a binding site model for histamine H3-receptor agonists based on a set of 16 histamine congeners with measured log(l/ C50) values between 3.7 and 9.12 (i.e. AG° from -5.2 to -12.9 kcalmoh1 at 37°C). 

The pseudoreceptor model was constructed with six amino acid residues. The imidazole ring of the ligands and the terminal basic function were saturated via 

Schmetzer et al. [27] performed a joint CoMFA and Yak study for 31 cannabi-noids acting on the CB1 receptor. Starting from a ligand-based pharmacophore model, a classical CoMFA investigation was accomplished yielding a correlation 

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Gurrath M, Muller G, Holtje HD (1998) Pseudoreceptor modelling in drug design Applications of Yak and PrGen. In Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in Drug Design, vol. 3 Recent Advances. Kluwer, Dordrecht, pp 135-157... 

Gurrath M, Muller G, Holtje HD. Pseudoreceptor modelling in drug design applications of Yak and PrGen. Perspect Drug Discov Des 1998 12 135-157. 

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