虚拟筛选
生物信息学
药物重新定位
药物发现
计算生物学
神经病理性疼痛
体内
医学
重新调整用途
批准的药物
药理学
药品
生物信息学
生物
生物技术
基因
生物化学
生态学
作者
Hakimeh Zali,Ali Golchin,Masoumeh Farahani,Mohsen Yazdani,Mohammad Mehdi Ranjbar,Ali Dabbagh
出处
期刊:PubMed
日期:2019-01-01
卷期号:18 (3): 1639-1647
被引量:12
标识
DOI:10.22037/ijpr.2019.2394
摘要
Accumulating evidence indicates that toll-like receptor 4 (TLR4) plays a critical role in promoting adaptive immune responses and are definitively involved in the expansion and maintenance of the neuropathic pain. Though the application of docking in virtual-screening in silico methods to drug discovery has some challenge, it allows directed and meaningful design of drugs for a target protein; which can lead to low costing approaches with shortcuts; resulting in evolution and discovery of promising new drugs. Nevertheless, in parallel with virtual screening methods, attendant developments in cell culture and in-vivo studies must be achieved. In the present paper, we aimed to discover new drugs that have the ability to bind and inhibit TLR4 functions. So, after using the Pathway studio to investigate the biological pathways and protein interaction maps between TLR4 and neuropathy, we reported the application of the affinity-based approach of different pharmaceuticals; these agents contained all of the approved drugs; which could bind to Toll-like receptor 4 in blind high-throughput in silico screening. Our results demonstrated that among the primary list of 1945 retrieved compounds, 39 approved compounds could be the right candidate to perform a biological test in different in-vivo and in-vitro conditions and as a lead for further neurophysiological and neuropathological studies and treatment of neuropathic pain.
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