Protocol for high-throughput screening of ACE2 enzymatic activators to treat COVID-19-induced metabolic complications

Pin Chen; Chenshu Liu; Zhongyu Zhang; Zilun Li; Sifan Chen; Yutong Lu

doi:10.1016/j.xpro.2022.101641

Protocol for high-throughput screening of ACE2 enzymatic activators to treat COVID-19-induced metabolic complications

STAR Protoc. 2022 Aug 4;3(3):101641. doi: 10.1016/j.xpro.2022.101641. eCollection 2022 Sep 16.

Authors

Pin Chen¹, Chenshu Liu², Zhongyu Zhang³, Zilun Li², Sifan Chen⁴, Yutong Lu⁵

Affiliations

¹ National Supercomputer Center in Guangzhou, School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou, Guangdong 510006, China.
² 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.
³ Guangdong Provincial Key Laboratory of Malignant Tumor Epigenetics and Gene Regulation, Guangdong-Hong Kong Joint Laboratory for RNA Medicine, Sun Yat-Sen Memorial Hospital, Sun Yat-Sen University, Guangzhou, Guangdong 510120, China; Medical Research Center, Sun Yat-Sen Memorial Hospital, Sun Yat-Sen University, Guangzhou, Guangdong 510120, China.
⁴ Guangdong Provincial Key Laboratory of Malignant Tumor Epigenetics and Gene Regulation, Guangdong-Hong Kong Joint Laboratory for RNA Medicine, Sun Yat-Sen Memorial Hospital, Sun Yat-Sen University, Guangzhou, Guangdong 510120, China; Medical Research Center, Sun Yat-Sen Memorial Hospital, Sun Yat-Sen University, Guangzhou, Guangdong 510120, China. Electronic address: chensf26@mail.sysu.edu.cn.
⁵ National Supercomputer Center in Guangzhou, School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou, Guangdong 510006, China. Electronic address: yutong.lu@nscc-gz.cn.

Abstract

Drug repositioning represents a cost- and time-efficient strategy for drug development. Here, we present a workflow of in silico 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).

Keywords: Bioinformatics; High throughput ccreening; Immunology; Structural biology.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Angiotensin-Converting Enzyme 2
COVID-19*
Enzyme Activators
High-Throughput Screening Assays
Humans
SARS-CoV-2

Substances

Enzyme Activators
Angiotensin-Converting Enzyme 2