The ability of Gold software to predict the binding disposition of carbonic anhydrase (CA) inhibitors was evaluated using CA II as a case study. The best procedure was subsequently used for docking almost 300 CA II ligands, and the best poses were used as an alignment tool for the development of a 3D quantitative structure-activity relationship (QSAR) study. Evaluation of the resulting 3D-QSAR model allowed us to indicate the ligand properties and residues important for CA II inhibition. Since CAs are an important target involved in many pathologies such as glaucoma, obesity, and tumors, the results obtained could accurately predict the binding affinity of newly designed CA II inhibitors. Furthermore, it is reasonable that this strategy could be profitably used also for the investigation of other CAs.

Analysis of human carbonic anhydrase II: docking reliability and receptor-based 3D-QSAR study / T. Tuccinardi;E. Nuti;G. Ortore;C. T. Supuran;A. Rossello;A. Martinelli. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-960X. - STAMPA. - 47:(2007), pp. 515-525. [10.1021/ci600469w]

Analysis of human carbonic anhydrase II: docking reliability and receptor-based 3D-QSAR study.

SUPURAN, CLAUDIU TRANDAFIR;
2007

Abstract

The ability of Gold software to predict the binding disposition of carbonic anhydrase (CA) inhibitors was evaluated using CA II as a case study. The best procedure was subsequently used for docking almost 300 CA II ligands, and the best poses were used as an alignment tool for the development of a 3D quantitative structure-activity relationship (QSAR) study. Evaluation of the resulting 3D-QSAR model allowed us to indicate the ligand properties and residues important for CA II inhibition. Since CAs are an important target involved in many pathologies such as glaucoma, obesity, and tumors, the results obtained could accurately predict the binding affinity of newly designed CA II inhibitors. Furthermore, it is reasonable that this strategy could be profitably used also for the investigation of other CAs.
2007
47
515
525
T. Tuccinardi;E. Nuti;G. Ortore;C. T. Supuran;A. Rossello;A. Martinelli
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/775984
Citazioni
  • ???jsp.display-item.citation.pmc??? 5
  • Scopus 40
  • ???jsp.display-item.citation.isi??? 33
social impact