3D-QSAR Studies on Thieno[3,2-d]pyrimidines as Phosphodiesterase IV Inhibitors

Chakraborti, A. K., Gopalakrishnan, B., Sobhi, M. E. and Malde, A. K. (2003) 3D-QSAR Studies on Thieno[3,2-d]pyrimidines as Phosphodiesterase IV Inhibitors. Bioorganic & Medicinal Chemistry Letters, 13 8: 1403-1408. doi:10.1016/S0960-894X(03)00172-0

Author Chakraborti, A. K.
Gopalakrishnan, B.
Sobhi, M. E.
Malde, A. K.
Title 3D-QSAR Studies on Thieno[3,2-d]pyrimidines as Phosphodiesterase IV Inhibitors
Journal name Bioorganic & Medicinal Chemistry Letters   Check publisher's open access policy
ISSN 0960-894X
Publication date 2003-01-01
Year available 2003
Sub-type Article (original research)
DOI 10.1016/S0960-894X(03)00172-0
Open Access Status
Volume 13
Issue 8
Start page 1403
End page 1408
Total pages 6
Place of publication Amsterdam
Publisher Elsevier
Language eng
Subject 030404 Cheminformatics and Quantitative Structure-Activity Relationships
030401 Biologically Active Molecules
Abstract Cyclic nucleotide phosphodiesterase IV (PDE IV) inhibitors find utility in asthma and Chronic Obstructive Pulmonary Disease (COPD) therapy. A series of 29 thieno[3,2-d]pyrimidines with affinity for PDE IV was subjected to three dimensional quantitative structure activity relationship (3D-QSAR) studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Both CoMFA and CoMSIA provided statistically valid models with good correlative and predictive power. The incorporation of hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields showed insignificant improvement in CoMSIA model. The 3D-QSAR models provide information for predicting the affinity of related compounds and designing more potent inhibitors.
Keyword Chemistry, Medicinal
Chemistry, Organic
Pharmacology & Pharmacy
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
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Citation counts: TR Web of Science Citation Count  Cited 31 times in Thomson Reuters Web of Science Article | Citations
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