PDF(Pubmed)
Abstract：
Monkeypox is caused by a DNA virus known as the monkeypox virus (MPXV) belonging to the Orthopoxvirus genus of the Poxviridae family. Monkeypox is a zoonotic disease where the primary significant hosts are rodents and non-human primates. There is an increasing global incidence with a 2022 outbreak that has spread to Europe in the middle of the COVID-19 pandemic. The new outbreak has novel, previously undiscovered mutations and variants. Currently, the US Food and Drug Administration (FDA) approved poxvirus treatment involving the use of tecovirimat. However, there has otherwise been limited research interest in monkeypox. Mitoxantrone (MXN), an anthracycline derivative, an FDA-approved therapeutic for treating cancer and multiple sclerosis, was previously reported to exhibit antiviral activity against the vaccinia virus and monkeypox virus. In this study, virtual screening, molecular docking analysis, and pharmacophore ligand-based modelling were employed on anthracene structures (1-13) closely related to MXN to explore the potential repurposing of multiple compounds from the PubChem library. Four chemical structures (2), (7), (10) and (12) show a predicted high binding potential to suppress viral replication.
摘要：
猴痘是由一种称为猴痘病毒（MPXV）的DNA病毒引起的，该病毒属于痘病毒科的正痘病毒属。猴痘是一种人畜共患疾病，其中主要的重要宿主是啮齿动物和非人灵长类动物。随着2022年疫情在COVID-19大流行期间蔓延到欧洲，全球发病率不断上升。新的爆发具有新颖性，以前未被发现的突变和变异。目前,美国食品和药物管理局(FDA)批准痘病毒治疗涉及使用tecovirimat.然而,否则，人们对猴痘的研究兴趣有限。米托蒽醌(MXN),蒽环类药物衍生物,一种FDA批准的治疗癌症和多发性硬化症的药物，先前报道显示出针对牛痘病毒和猴痘病毒的抗病毒活性。在这项研究中,虚拟筛选,分子对接分析，并对与MXN密切相关的蒽结构（1-13）进行了基于药效基团配体的建模，以探索PubChem文库中多种化合物的潜在再利用。四种化学结构(2)，(7),(10)和(12)显示抑制病毒复制的预测高结合潜力。
