重新利用现有药物治疗猴痘：虚拟筛选方法的应用。
Repurposing existing drugs for monkeypox: applications of virtual screening methods.
机构信息
Interdisciplinary Program in Bioinformatics, Seoul National University, Seoul, Republic of Korea.
Laboratory of Neurogenetics of Language, The Rockefeller University, New York, NY, USA.
出版信息
Genes Genomics. 2023 Nov;45(11):1347-1355. doi: 10.1007/s13258-023-01449-8. Epub 2023 Sep 15.
BACKGROUND
Monkeypox is endemic to African region and has become of Global concern recently due to its outbreaks in non-endemic countries. Although, the disease was first recorded in 1970, no monkeypox specific drug or vaccine exists as of now.
METHODS
We applied drug repositioning method, testing effectiveness of currently approved drugs against emerging disease, as one of the most affordable approaches for discovering novel treatment measures. Techniques such as virtual ligand-based and structure-based screening were applied to identify potential drug candidates against monkeypox.
RESULTS
We narrowed down our results to 6 antiviral and 20 anti-tumor drugs that exhibit theoretically higher potency than tecovirimat, the currently approved drug for monkeypox disease.
CONCLUSIONS
Our results indicated that selected drug compounds displayed strong binding affinity for p37 receptor of monkeypox virus and therefore can potentially be used in future studies to confirm their effectiveness against the disease.
背景
猴痘流行于非洲地区，最近由于非流行国家的爆发而引起全球关注。尽管该疾病于 1970 年首次记录，但目前尚无针对猴痘的特定药物或疫苗。
方法
我们应用药物再利用方法，针对新兴疾病测试已批准药物的有效性，这是发现新治疗措施的最经济实惠的方法之一。应用虚拟配体和基于结构的筛选技术，以确定针对猴痘的潜在药物候选物。
结果
我们将结果缩小到 6 种抗病毒药物和 20 种抗肿瘤药物，它们在理论上比目前批准用于猴痘疾病的药物特考韦瑞（tecovirimat）具有更高的效力。
结论
我们的结果表明，所选药物化合物对猴痘病毒的 p37 受体显示出很强的结合亲和力，因此可能在未来的研究中用于证实其对该疾病的有效性。
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