The genetic function approximation (GFA) algorithm has been used to derive a three-term QSAR equation able to correlate the structural properties of arylpiperazine derivatives with their affinity toward the α1 adrenoceptor (α1-AR). The number of rotatable bonds, the hydrogen-bond properties, and a variable belonging to a topological family of descriptors (χ) showed significant roles in the binding process toward α1-AR. The new model was also compared to a previous pharmacophore for α1-AR antagonists and a QSAR model for α2-AR antagonists with the aim of finding common or different key determinants influencing both affinity and selectivity toward α1- and α2-AR.

Maccari, L., Magnani, M., Strappaghetti, G., Corelli, F., Botta, M., Manetti, F. (2006). A genetic-function-approximation-based QSAR model for the affinity of arylpiperazines toward a1 adrenoceptors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 46(3), 1466-1478 [10.1021/ci060031z].

A genetic-function-approximation-based QSAR model for the affinity of arylpiperazines toward a1 adrenoceptors

Corelli, Federico;Botta, Maurizio;Manetti, Fabrizio
2006-01-01

Abstract

The genetic function approximation (GFA) algorithm has been used to derive a three-term QSAR equation able to correlate the structural properties of arylpiperazine derivatives with their affinity toward the α1 adrenoceptor (α1-AR). The number of rotatable bonds, the hydrogen-bond properties, and a variable belonging to a topological family of descriptors (χ) showed significant roles in the binding process toward α1-AR. The new model was also compared to a previous pharmacophore for α1-AR antagonists and a QSAR model for α2-AR antagonists with the aim of finding common or different key determinants influencing both affinity and selectivity toward α1- and α2-AR.
2006
Maccari, L., Magnani, M., Strappaghetti, G., Corelli, F., Botta, M., Manetti, F. (2006). A genetic-function-approximation-based QSAR model for the affinity of arylpiperazines toward a1 adrenoceptors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 46(3), 1466-1478 [10.1021/ci060031z].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/24124
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