使用机器学习和全原子MD模拟来利用天然多的潜力作为抗病毒药物,对抗水包膜蛋白F13
Madhusmita Rout1, Sarbani Mishra1, Suchanda Dey2
1Bioinformatics Division, ICMR-Regional Medical Research Centre, Nalco Square, Chandrasekharpur, Bhubaneswar, 751023, Odisha, India.
Computers in biology and medicine
|June 11, 2023
概括
研究人员确定了天然化合物Myricetin和Demethoxycurcumin作为水病毒F13蛋白的潜在抑制剂. 这一发现为开发新的抗病毒治疗方法提供了有前途的途径,以对抗麻疹.
科学领域:
- 病毒学 病毒学
- 计算化学计算化学
- 药物发现 药物发现 药物发现
背景情况:
- 麻疹 (MPX) 的重新出现构成了全球健康威胁.
- MPX F13包膜蛋白对于病毒颗粒的产生至关重要,也是潜在的药物标.
- 天然多醇显示出作为抗病毒剂的前景.
研究的目的:
- 使用机器学习预测MPX F13蛋白的3D结构.
- 为了识别F13蛋白的结合热点.
- 选天然多,以检测MPX的潜在抗病毒活性.
主要方法:
- 机器学习用于F13蛋白质结构预测.
- 57种天然多的高通量虚拟选.
- 所有原子的分子动力学 (MD) 模拟.
- 基于结构的虚拟选 (Glide SP,XP,MM/GBSA). 这是一个很好的方法.
主要成果:
- 预测F13蛋白的精确3D结构.
- 鉴定出六种强效的多,与F13具有很高的结合亲和力.
- 确定了用于识别多的关键残留物 (Glu143, Asp134, Asn345, Ser321, Tyr320).
- 鉴定出myricetin和demethoxycurcumin是化合物.
结论:
- 这项研究提供了关于F13-多相互作用的见解.
- 瑞和脱氧库尔库显示出作为MPX F13抑制剂的潜力.
- 需要进一步的体外和体内研究来验证.
相关概念视频
01:30Inhibitors of Viral Protein Synthesis
Protein synthesis is indispensable for viral replication, as viruses lack the cellular machinery required for this process and must hijack the host's translational apparatus. In response, host cells deploy a critical innate immune defense involving interferons, specialized cytokines that play a central role in inhibiting viral propagation.Upon viral detection, infected cells release interferons that bind to receptors on adjacent uninfected cells, activating the JAK-STAT signaling pathway and...
01:19Inhibitors of Virion Maturation and Assembly
As part of their replication cycle, certain viruses synthesize long precursor proteins called polyproteins within infected host cells. In human immunodeficiency virus (HIV), two major polyproteins are produced: Gag and Gag-Pol. The Gag polyprotein supplies the structural components of the virus, while Gag-Pol includes essential viral enzymes such as reverse transcriptase, integrase, and protease. After synthesis, these polyproteins move to the host cell membrane, where they assemble into an...