Abstract:
:Peroxysome proliferator-activated receptors (PPARs) have grown greatly in importance due to their role in the metabolic profile. Among three subtypes (α, γ and δ), we here consider the least investigated δ subtype to explore the molecular fingerprints of selective PPARδ agonists. Validated QSAR models (regression based 2D-QSAR, HQSAR and KPLS) and molecular docking with dynamics analyses support the inference of classification-based Bayesian and recursive models. Chemometric studies indicate that the presence of ether linkages and heterocyclic rings has optimum influence in imparting selective bioactivity. Pharmacophore models and docking with molecular dynamics analyses postulate the occurrence of aromatic rings, HB acceptor and a hydrophobic region as crucial molecular fragments for development of PPARδ modulators. Multi-chemometric studies suggest the essential structural requirements of a molecule for imparting potent and selective PPARδ modulation.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Nandy A,Roy K,Saha Adoi
10.1080/1062936X.2015.1039576subject
Has Abstractpub_date
2015-01-01 00:00:00pages
363-82issue
5eissn
1062-936Xissn
1029-046Xjournal_volume
26pub_type
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