A novel screening strategy of anti-SARS-CoV-2 drugs via blocking interaction between Spike RBD and ACE2

Xiaoning Wang; Chuanxi Yang; Yangyang Sun; Xin Sui; Tong Zhu; Qian Wang; Shuai Wang; Jun Yang; Weijie Yang; Fengying Liu; Minmin Zhang; Yongan Wang; Yuan Luo

Environment International (Feb 2021)

A novel screening strategy of anti-SARS-CoV-2 drugs via blocking interaction between Spike RBD and ACE2

Xiaoning Wang,
Chuanxi Yang,
Yangyang Sun,
Xin Sui,
Tong Zhu,
Qian Wang,
Shuai Wang,
Jun Yang,
Weijie Yang,
Fengying Liu,
Minmin Zhang,
Yongan Wang,
Yuan Luo

Affiliations

Xiaoning Wang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China; School of Mechanical Engineering and Automation, Northeast University, Shenyang, China
Chuanxi Yang: College of Resources and Environmental Sciences, China Agricultural University, Beijing, China
Yangyang Sun: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Xin Sui: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Tong Zhu: School of Mechanical Engineering and Automation, Northeast University, Shenyang, China
Qian Wang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Shuai Wang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Jun Yang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Weijie Yang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Fengying Liu: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Minmin Zhang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China
Yongan Wang: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China; Corresponding authors at: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing 100850, China.
Yuan Luo: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing, China; Corresponding authors at: State Key Laboratory of Toxicology and Medical Countermeasures, Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing 100850, China.

Journal volume & issue: Vol. 147
p. 106361

Abstract

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Corona virus disease 2019 has spread worldwide, and appropriate drug design and screening activities are required to overcome the associated pandemic. Using computational simulation, blockade mechanism of SARS-CoV-2 spike receptor binding domain (S RBD) and human angiotensin converting enzyme 2 (hACE2) was clarified based on interactions between RBD and hesperidin. Interactions between anti-SARS-CoV-2 drugs and therapy were investigated based on the binding energy and druggability of the compounds, and they exhibited negative correlations; the compounds were classified into eight common types of structures with highest activity. An anti-SARS-CoV-2 drug screening strategy based on blocking S RBD/hACE2 binding was established according to the first key change (interactions between hesperidin and S RBD/hACE2) vs the second key change (interactions between anti-SARS-CoV-2 drugs and RBD/hACE2) trends. Our findings provide valuable information on the mechanism of RBD/hACE2 binding and on the associated screening strategies for anti-SARS-CoV-2 drugs based on blocking mechanisms of pockets.

Published in Environment International

ISSN: 0160-4120 (Print)
Publisher: Elsevier
Country of publisher: United Kingdom
LCC subjects: Geography. Anthropology. Recreation: Environmental sciences
Website: https://www.journals.elsevier.com/environment-international

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