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Computational insight into the antagonistic activity of some natural ligands against protease-activated receptors in psoriasis

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Title Computational insight into the antagonistic activity of some natural ligands against protease-activated receptors in psoriasis
 
Creator Agrawal, Anurag
Bhati, Vipin
Lavhale, Pallavi M.
Kulkarni, Giriraj T.
 
Subject Autoimmune
Molecular docking
Molecular dynamics
Protease-activated receptor
Psoriasis
 
Description 413-425
Psoriasis is a unique skin dermatoses characterised by autoimmune and inflammatory features in humans. Along with
these features, pain and itching are the cardinal signs of psoriasis. Lately, many researchers investigated the implications of
protease-activated receptors, especially PAR-1 and PAR-2, in skin diseases such as psoriasis. In the current study, molecular
docking was carried out with AutoDock tools v 1.5.6 to find out binding interactions of some natural ligands, with PAR-1
and PAR-2, which have been preclinically evaluated as antipsoriatic agents, but their mechanism of action has not been
established. For this purpose, three-dimensional structures of plant ligands were prepared using the ChemSketch 2015 free
version and interactions were observed via Biovia Discovery studio version 4.5. This study demonstrated that Capsaicin and
Dimethyl Fumarate, in terms of binding interactions, could behave as protease-activated receptor-1 and protease-activated
receptor-2 selective antagonists, respectively. Moreover, molecular dynamic simulation was also performed employing the
Desmond module (Schrodinger, LLC, Cambridge, USA) to examine the stability of the ligand-target complex at 100 ns.
 
Date 2024-09-26T11:09:24Z
2024-09-26T11:09:24Z
2024-09
 
Type Article
 
Identifier 0976-0512 (Online); 0976-0504 (Print)
http://nopr.niscpr.res.in/handle/123456789/64617
https://doi.org/10.56042/ijnpr.v15i3.7212
 
Language en
 
Relation Int. cl. (2021.01)−A61K 36/00, A61K 17/00
 
Publisher NIScPR-CSIR,India
 
Source IJNPR Vol.15(3) [September 2024]