Journal ArticleDOI
Exploring molecular fingerprints of selective PPARδ agonists through comparative and validated chemometric techniques.
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This work considers the least investigated δ subtype to explore the molecular fingerprints of selective PPARδ agonists, and suggests the essential structural requirements of a molecule for imparting potent and selective PParδ modulation.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.read more
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Shedding light on designing potential meprin β inhibitors through ligand-based robust validated computational approaches: A proposal to chemists!
TL;DR: A series of meprin β inhibitors has been analysed through multiple molecular modelling studies as the first initiative to get an idea about their structural, physicochemical and pharmacophoric requirements for higher activity.
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Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and molecular dynamics simulation analyses
TL;DR: The hologram-based quantitative structural activity relationships study indicates that phenyl and indole aromatic rings are essential scafolds for imparting selective peroxisome proliferator-activated gamma receptor modulation.
References
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Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
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