National Supercomputer Center in Guangzhou, School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou, Guangdong 510006, China.
Division of Vascular Surgery, The First Affiliated Hospital of Sun Yat-sen University, Guangzhou, Guangdong 510080, China; National-Guangdong Joint Engineering Laboratory for Diagnosis and Treatment of Vascular Diseases, The First Affiliated Hospital of Sun Yat-sen University, Guangzhou, Guangdong 510080, China.
STAR Protoc. 2022 Aug 4;3(3):101641. doi: 10.1016/j.xpro.2022.101641. eCollection 2022 Sep 16.
Drug repositioning represents a cost- and time-efficient strategy for drug development. Here, we present a workflow of screening of ACE2 enzymatic activators to treat COVID-19-induced metabolic complications. By using structure-based virtual screening and signature-based off-target effect identification via the Connectivity Map database, we provide a ranked list of the repositioning candidates as potential ACE2 enzymatic activators to ameliorate COVID-19-induced metabolic complications. The workflow can also be applied to other diseases with ACE2 as a potential target. For complete details on the use and execution of this protocol, please refer to Li et al. (2022).
药物重定位是一种具有成本效益和高效率的药物开发策略。在这里,我们提出了一种筛选 ACE2 酶激活剂以治疗 COVID-19 诱导的代谢并发症的工作流程。通过使用基于结构的虚拟筛选和基于 Connectivity Map 数据库的特征基靶标效应识别,我们提供了一个重新定位候选药物作为潜在 ACE2 酶激活剂的排名列表,以改善 COVID-19 诱导的代谢并发症。该工作流程也可应用于其他以 ACE2 为潜在靶点的疾病。有关此方案的使用和执行的详细信息,请参阅 Li 等人(2022 年)。