School of Biological Sciences, Nanyang Technological University, 60 Nanyang Dr, Singapore 637551, Singapore.
A*STAR Skin Research Labs, Agency of Science, Technology and Research, Singapore, 11 Mandalay Rd, #17-01, Singapore 308232, Singapore.
Molecules. 2022 Aug 18;27(16):5277. doi: 10.3390/molecules27165277.
Monkeypox is an emerging epidemic of concern. The disease is caused by the monkeypox virus and an increasing global incidence with a 2022 outbreak that has spread to Europe amid the COVID-19 pandemic. The new outbreak is associated with novel, previously undiscovered mutations and variants. Currently, the US Food and Drug Administration (FDA) approved poxvirus treatment involves the use of tecovirimat. However, there is otherwise limited pharmacopoeia and research interest in monkeypox. In this study, virtual screening and molecular dynamics were employed to explore the potential repurposing of multiple drugs previously approved by the FDA or other jurisdictions for other applications. Several drugs are predicted to tightly bind to viral proteins, which are crucial in viral replication, including molecules which show high potential for binding the monkeypox D13L capsid protein, whose inhibition has previously been demonstrated to suppress viral replication.
猴痘是一种令人关注的新兴传染病。该病由猴痘病毒引起，发病率在全球呈上升趋势，2022 年的一次疫情在 COVID-19 大流行期间蔓延至欧洲。新的疫情与新型、以前未发现的突变和变异有关。目前，美国食品和药物管理局（FDA）批准的正痘病毒治疗方法涉及使用特考韦瑞玛。然而，对于猴痘，其他方面的药理学和研究兴趣有限。在这项研究中，我们采用虚拟筛选和分子动力学方法来探索多种以前由 FDA 或其他司法管辖区批准用于其他用途的药物的潜在再利用。有几种药物被预测可以与病毒蛋白紧密结合，这些蛋白在病毒复制过程中至关重要，包括对猴痘 D13L 衣壳蛋白具有高结合潜力的分子，先前的研究表明，抑制该蛋白可以抑制病毒复制。
