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- Title
Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H receptor antagonists.
- Authors
Fernandes, João Paulo S.; Pasqualoto, Kerly Fernanda M.; Ferreira, Elizabeth I.; Brandt, Carlos A.
- Abstract
Histamine is an important biogenic amine, which acts with a group of four G-protein coupled receptors (GPCRs), namely H to H (HR - HR) receptors. The actions of histamine at HR are related to immunological and inflammatory processes, particularly in pathophysiology of asthma, and HR ligands having antagonistic properties could be helpful as antiinflammatory agents. In this work, molecular modeling and QSAR studies of a set of 30 compounds, indole and benzimidazole derivatives, as HR antagonists were performed. The QSAR models were built and optimized using a genetic algorithm function and partial least squares regression (WOLF 5.5 program). The best QSAR model constructed with training set (N = 25) presented the following statistical measures: r = 0.76, q = 0.62, LOF = 0.15, and LSE = 0.07, and was validated using the LNO and y-randomization techniques. Four of five compounds of test set were well predicted by the selected QSAR model, which presented an external prediction power of 80%. These findings can be quite useful to aid the designing of new anti-H compounds with improved biological response.
- Subjects
MOLECULAR models; MOLECULAR dynamics; BIOGENIC amines; G proteins; ANTI-inflammatory agents; DRUG therapy for asthma
- Publication
Journal of Molecular Modeling, 2011, Vol 17, Issue 5, p921
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-010-0779-4