About: Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics

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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
has title	Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics
Creator	Chou, Kuo-Chen Liu, Lei Wang, Run-Ling Wang, Shu-Qing Xu, Wei-Ren Ma, Ying
Source	PMC
abstract	The high prevalence of type 2 diabetes mellitus in the world as well as the increasing reports about the adverse side effects of the existing diabetes treatment drugs have made developing new and effective drugs against the disease a very high priority. In this study, we report ten novel compounds found by targeting peroxisome proliferator-activated receptors (PPARs) using virtual screening and core hopping approaches. PPARs have drawn increasing attention for developing novel drugs to treat diabetes due to their unique functions in regulating glucose, lipid, and cholesterol metabolism. The reported compounds are featured with dual functions, and hence belong to the category of dual agonists. Compared with the single PPAR agonists, the dual PPAR agonists, formed by combining the lipid benefit of PPARα agonists (such as fibrates) and the glycemic advantages of the PPARγ agonists (such as thiazolidinediones), are much more powerful in treating diabetes because they can enhance metabolic effects while minimizing the side effects. This was observed in the studies on molecular dynamics simulations, as well as on absorption, distribution, metabolism, and excretion, that these novel dual agonists not only possessed the same function as ragaglitazar (an investigational drug developed by Novo Nordisk for treating type 2 diabetes) did in activating PPARα and PPARγ, but they also had more favorable conformation for binding to the two receptors. Moreover, the residues involved in forming the binding pockets of PPARα and PPARγ among the top ten compounds are explicitly presented, and this will be very useful for the in-depth conduction of mutagenesis experiments. It is anticipated that the ten compounds may become potential drug candidates, or at the very least, the findings reported here may stimulate new strategies or provide useful insights for designing new and more powerful dual-agonist drugs for treating type 2 diabetes.
has issue date	2013-04-08(xsd:dateTime)
bibo:doi	10.2147/dddt.s42113
bibo:pmid	23630413
has license	no-cc
sha1sum (hex)	f76c950c5c0544362b9bc72614a3f318da4a4076
schema:url	https://doi.org/10.2147/dddt.s42113
resource representing a document's title	Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics
has PubMed Central identifier	PMC3623550
has PubMed identifier	23630413
schema:publication	Drug Des Devel Ther
resource representing a document's body	covid:f76c950c5c0544362b9bc72614a3f318da4a4076#body_text
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