Molecular docking study to elucidate the anti-pruritic mechanism of selected natural ligands by desensitizing TRPV3 ion channel in Psoriasis: An in silico approach

Agrawal, Anurag ; Kulkarni, Giriraj T ; Lakshmayya

Abstract

Psoriasis is a chronic immune-mediated inflammatory skin disease, in which pruritus is a common feature and also affects the social well-being of individuals with psoriasis significantly. The transient receptor potential cation channel, subfamily V, member 3 (TRPV3) is believed to be involved in hypersensation and generation of itching in the case of psoriasis. The purpose of the present study was to find out suitable anti-pruritic agents and to establish the mechanism of actions of those anti-pruritic agents with the help of molecular docking studies, through which they can alleviate the itching and hypersensitivity problems in psoriasis. An extensive literature survey, pertaining to natural ligands having reported antipsoriatic activity was carried out. The crystal structure of the TRPV3 receptor was retrieved from rcsb.org. 3D structures of selected eleven natural ligands were prepared and optimized by ChemSketch free version 2015. Computational protein- ligand docking studies were carried out by AutoDock 4.2 simulator using the Lamarckian genetic algorithm. In this study, Hypericin showed a higher binding affinity (8.09 kcal/mol) and fitted into the active pocket of TRPV3. Results revealed that Hypericin might be the candidates to be employed as an anti-pruritic agent in the case of psoriasis to desensitize the TRPV3 ion channel.

Keyword(s)

Antipruritic activity; Binding affinity; Natural Ligands; Psoriasis; TRPV3

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