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.

中文翻译：

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分子对接研究通过对银屑病中的TRPV3离子通道脱敏来阐明所选天然配体的止痒机制：一种计算机方法

牛皮癣是一种慢性免疫介导的炎症性皮肤病，其中瘙痒是常见的特征，并且也严重影响牛皮癣患者的社会福祉。据信，在牛皮癣的情况下，瞬时受体潜在阳离子通道的亚家族V，成员3（TRPV3）参与了过敏反应和瘙痒的产生。本研究的目的是在分子对接研究的帮助下找到合适的止痒剂并建立这些止痒剂的作用机理，从而减轻牛皮癣的瘙痒和超敏性问题。进行了广泛的文献调查，涉及具有报道的银屑病活性的天然配体。TRPV3受体的晶体结构从rcsb.org检索。选定的11种天然配体的3D结构已通过ChemSketch免费版2015版进行了制备和优化。使用Lamarckian遗传算法，通过AutoDock 4.2模拟器进行了蛋白质-配体对接计算研究。在这项研究中，金丝桃素显示出更高的结合亲和力（-8.09 kcal / mol），并适合TRPV3的活性口袋。结果显示，在牛皮癣使TRPV3离子通道脱敏的情况下，金丝桃素可能是抗瘙痒药的候选药物。