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通过结构建模和分子动力学模拟来识别强大的TMPRSS4抑制剂

Ismail Hdoufane¹, Mehdi Oubahmane², Youssef Habibi³

¹Laboratory of Molecular Chemistry, Department of Chemistry, Faculty of Sciences Semlalia, Cadi Ayyad University, BP 2390, 40000, Marrakech, Morocco. i.hdoufane@uca.ac.ma.

Scientific reports

|January 21, 2025

概括

研究人员确定了跨膜血清蛋白质酶4 (TMPRSS4) 的潜在抑制剂,这是一种与病毒感染和癌症相关的蛋白质. 计算方法显示,ergotamine和其他化合物具有强烈的结合亲和力,这表明它们可能是有效的TMPRSS4抑制剂.

科学领域:

生物化学生化学
药物发现药物发现药物发现
计算生物学计算生物学

背景情况:

跨膜血清蛋白酶4 (TMPRSS4) 涉及各种病理,包括激活SARS-CoV-2和促进癌症进展.
对于TMPRSS4在疾病中的作用,需要识别出与现有抑制剂相比具有更高的结合亲和度的新型抑制剂,如2-二二胺和铁二胺.

研究的目的:

发现具有增强结合亲和力的新型TMPRSS4抑制剂.
开发和验证用于药物查的TMPRSS4血清蛋白酶域的结构模型.

主要方法:

对TMPRSS4血清蛋白酶域的3D结构建模.
分子动力学 (MD) 模拟和分子力学与一般化出生表面积 (MM-GBSA) 计算.
FDA批准的药物,临床/临床前候选药物和天然产品的分子对接.

主要成果:

埃尔戈他胺,S55746,NPC478048,Lifirafenib和NPC77101表现出高稳定性和与TMPRSS4.4强大的结合亲和力.
埃尔戈他胺表现出最有利的结合能量 (-33.73 kcal/mol).
低RMSD和RMSF值表明稳定的药物蛋白质复合体.

结论:

已识别的化合物,特别是埃尔戈他,显示出作为强大的TMPRSS4抑制剂的希望.
这些in silico发现需要进一步的实验验证,以确认它们的治疗潜力.

关键词:

在 COVID-19 疫情中,癌症癌症癌症癌症同性学建模的模拟.分子动力学模拟的模拟.这就是TMPRSS4的特点.

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