Tags

Type your tag names separated by a space and hit enter

3-D QSAR studies on histone deacetylase inhibitors. A GOLPE/GRID approach on different series of compounds.
J Chem Inf Model. 2006 May-Jun; 46(3):1420-30.JC

Abstract

Docking simulation and three-dimensional quantitative structure-activity relationships (3D-QSARs) analyses were conducted on four series of HDAC inhibitors. The studies were performed using the GRID/GOLPE combination using structure-based alignment. Twelve 3-D QSAR models were derived and discussed. Compared to previous studies on similar inhibitors, the present 3-D QSAR investigation proved to be of higher statistical value, displaying for the best global model r2, q2, and cross-validated SDEP values of 0.94, 0.83, and 0.41, respectively. A comparison of the 3-D QSAR maps with the structural features of the binding site showed good correlation. The results of 3D-QSAR and docking studies validated each other and provided insight into the structural requirements for anti-HDAC activity. To our knowledge this is the first 3-D QSAR application on a broad molecular diversity training set of HDACIs.

Authors+Show Affiliations

Ragno R
Istituto Pasteur - Fondazione Cenci Bolognetti, Dipartimento di Studi Farmaceutici, Università degli Studi di Roma La Sapienza, P.le A. Moro 5, 00185 Roma, Italy. rino.ragno@uniroma1.it
Simeoni S
No affiliation info available
Valente S
No affiliation info available
Massa S
No affiliation info available
Mai A
No affiliation info available

MeSH

Enzyme InhibitorsHistone Deacetylase InhibitorsModels, MolecularQuantitative Structure-Activity Relationship

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

16711762

Citation

Ragno, Rino, et al. "3-D QSAR Studies On Histone Deacetylase Inhibitors. a GOLPE/GRID Approach On Different Series of Compounds." Journal of Chemical Information and Modeling, vol. 46, no. 3, 2006, pp. 1420-30.
Ragno R, Simeoni S, Valente S, et al. 3-D QSAR studies on histone deacetylase inhibitors. A GOLPE/GRID approach on different series of compounds. J Chem Inf Model. 2006;46(3):1420-30.
Ragno, R., Simeoni, S., Valente, S., Massa, S., & Mai, A. (2006). 3-D QSAR studies on histone deacetylase inhibitors. A GOLPE/GRID approach on different series of compounds. Journal of Chemical Information and Modeling, 46(3), 1420-30.
Ragno R, et al. 3-D QSAR Studies On Histone Deacetylase Inhibitors. a GOLPE/GRID Approach On Different Series of Compounds. J Chem Inf Model. 2006 May-Jun;46(3):1420-30. PubMed PMID: 16711762.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3-D QSAR studies on histone deacetylase inhibitors. A GOLPE/GRID approach on different series of compounds. AU - Ragno,Rino, AU - Simeoni,Silvia, AU - Valente,Sergio, AU - Massa,Silvio, AU - Mai,Antonello, PY - 2006/5/23/pubmed PY - 2006/6/29/medline PY - 2006/5/23/entrez SP - 1420 EP - 30 JF - Journal of chemical information and modeling JO - J Chem Inf Model VL - 46 IS - 3 N2 - Docking simulation and three-dimensional quantitative structure-activity relationships (3D-QSARs) analyses were conducted on four series of HDAC inhibitors. The studies were performed using the GRID/GOLPE combination using structure-based alignment. Twelve 3-D QSAR models were derived and discussed. Compared to previous studies on similar inhibitors, the present 3-D QSAR investigation proved to be of higher statistical value, displaying for the best global model r2, q2, and cross-validated SDEP values of 0.94, 0.83, and 0.41, respectively. A comparison of the 3-D QSAR maps with the structural features of the binding site showed good correlation. The results of 3D-QSAR and docking studies validated each other and provided insight into the structural requirements for anti-HDAC activity. To our knowledge this is the first 3-D QSAR application on a broad molecular diversity training set of HDACIs. SN - 1549-9596 UR - https://www.unboundmedicine.com/medline/citation/16711762/3_D_QSAR_studies_on_histone_deacetylase_inhibitors__A_GOLPE/GRID_approach_on_different_series_of_compounds_ DB - PRIME DP - Unbound Medicine ER -