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

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

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

Author(s) -

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

Publication year - 2020

Publication title -

environment international

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.582

H-Index - 191

eISSN - 1873-6750

pISSN - 0160-4120

DOI - 10.1016/j.envint.2020.106361

Subject(s) - druggability , drug , mechanism (biology) , pharmacology , covid-19 , blocking (statistics) , hesperidin , chemistry , computational biology , biology , disease , medicine , biochemistry , computer science , infectious disease (medical specialty) , computer network , philosophy , epistemology , gene , alternative medicine , pathology

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.

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