About: Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone

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About: Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone
source	PMC
abstract	The thiazolidinedione class peroxisome proliferator-activated receptor gamma (PPARγ) agonists are restricted in clinical use as antidiabetic agents because of side effects such as edema, weight gain, and heart failure. The single and selective agonism of PPARγ is the main cause of these side effects. Multitargeted PPARα/γ/δ pan agonist development is the hot topic in the antidiabetic drug research field. In order to identify PPARα/γ/δ pan agonists, a compound database was established by core hopping of rosiglitazone, which was then docked into a PPARα/γ/δ active site to screen out a number of candidate compounds with a higher docking score and better interaction with the active site. Further, absorption, distribution, metabolism, excretion, and toxicity prediction was done to give eight compounds. Molecular dynamics simulation of the representative Cpd#1 showed more favorable binding conformation for PPARs receptor than the original ligand. Cpd#1 could act as a PPARα/γ/δ pan agonist for novel antidiabetic drug research.
has issue date	2014-11-07(xsd:dateTime)
bibo:doi	10.2147/dddt.s70383
bibo:pmid	25422585
has license	cc-by-nc
sha1sum (hex)	246f59ddffedd4a166b9317dee38bdf6077b2f3f
schema:url	https://doi.org/10.2147/dddt.s70383
resource representing a document's title	Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone
has PubMed Central identifier	PMC4232041
has PubMed identifier	25422585
schema:publication	Drug Des Devel Ther
resource representing a document's body	covid:246f59ddffedd4a166b9317dee38bdf6077b2f3f#body_text
is schema:about of	named entity 'manuscript' named entity 'Open access' named entity 'Identification' named entity 'PPARα' named entity 'PPAR' named entity 'AGONISTS' named entity 'CORE' named entity 'MANUSCRIPT' named entity 'WWW' named entity 'DRUG DESIGN' named entity 'TEXT' named entity 'COM' named entity 'SUBMIT' named entity 'HOPPING' named entity 'NOVEL' named entity 'PAN' named entity 'IDENTIFICATION' named entity 'ACCESS' named entity 'R C' named entity 'OPEN' named entity 'THERAPY' named entity 'ROSIGLITAZONE' named entity 'N A' named entity 'MEDICAL RESEARCH' named entity 'ARTICLE' named entity 'SCIENTIFIC' named entity 'HTTP' named entity 'DEVELOPMENT' covid:arg/246f59ddffedd4a166b9317dee38bdf6077b2f3f named entity 'Drug' named entity 'medical research' named entity 'open access' named entity 'agonists' named entity 'ADMET' named entity 'GROMACS' named entity 'toxicity' named entity 'PPARs' named entity 'ADME/Tox' named entity 'PPARα' named entity 'active site' named entity 'Peroxisome proliferator-activated receptors' named entity 'rosiglitazone' named entity 'PPARα' named entity 'ADMET' named entity 'hydrophobic' named entity 'electrostatic' named entity 'type 2 diabetes' named entity 'hydrogen' named entity 'pharmacophore' named entity 'van der Waals' named entity 'high-density lipoprotein' named entity 'PPARα' named entity 'agonism' named entity 'lead compound' named entity 'PPARα' named entity 'antineoplastic' named entity 'pharmacological' named entity 'antidiabetic drugs' named entity 'PPARα' named entity 'mutagenicity' named entity 'muraglitazar' named entity 'ADMET' named entity 'molecular docking' named entity 'agonist' named entity 'molecular dynamics' named entity 'PPARγ' named entity 'ligand' named entity 'hydrophobic' named entity 'particle mesh Ewald' named entity 'bezafibrate' named entity 'polar surface area' named entity 'grid file' named entity 'PPARs' named entity 'clinical trials' named entity 'weight gain' named entity 'ligands' named entity 'PPARs' named entity 'Constraint Solver' named entity 'receptor' named entity 'antidiabetic drug' named entity 'NVT' named entity 'PPARδ'

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