Computational chemistry and molecular modeling procedures allow us to define and compute ad hoc size and shape descriptors on the different prototropic forms assumed by drugs in biotest solutions. Together with experimental data measured on a well-identified target receptor, these descriptors are essential elements for obtaining simple, consistent, comparable, and easily interpretable theoretical quantitative structure-activity relationship (QSAR) models based on the ligand similarity-target receptor complementarity paradigm. In this context, quantitative size and shape affinity/subtype selectivity relationships have been modeled for a large set of very heterogeneous alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor antagonists. The linear QSAR models generated have been validated by predicting both binding affinity and selectivity of a test set of noncongeneric antagonists. The satisfactory results obtained highlight both the simplicity and the versatility of the approach presented.

Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships / Montorsi, Monia; Menziani, Maria Cristina; Cocchi, Marina; Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe. - In: METHODS. - ISSN 1046-2023. - STAMPA. - 14:(1998), pp. 239-254. [10.1006/meth.1998.0581]

Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships

MONTORSI, Monia;MENZIANI, Maria Cristina;COCCHI, Marina;FANELLI, Francesca;DE BENEDETTI, Pier Giuseppe
1998

Abstract

Computational chemistry and molecular modeling procedures allow us to define and compute ad hoc size and shape descriptors on the different prototropic forms assumed by drugs in biotest solutions. Together with experimental data measured on a well-identified target receptor, these descriptors are essential elements for obtaining simple, consistent, comparable, and easily interpretable theoretical quantitative structure-activity relationship (QSAR) models based on the ligand similarity-target receptor complementarity paradigm. In this context, quantitative size and shape affinity/subtype selectivity relationships have been modeled for a large set of very heterogeneous alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor antagonists. The linear QSAR models generated have been validated by predicting both binding affinity and selectivity of a test set of noncongeneric antagonists. The satisfactory results obtained highlight both the simplicity and the versatility of the approach presented.
1998
14
239
254
Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships / Montorsi, Monia; Menziani, Maria Cristina; Cocchi, Marina; Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe. - In: METHODS. - ISSN 1046-2023. - STAMPA. - 14:(1998), pp. 239-254. [10.1006/meth.1998.0581]
Montorsi, Monia; Menziani, Maria Cristina; Cocchi, Marina; Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/310779
Citazioni
  • ???jsp.display-item.citation.pmc??? 1
  • Scopus 15
  • ???jsp.display-item.citation.isi??? 13
social impact