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The study of antiviral drugs targeting SARS-CoV-2 nucleocapsid and spike proteins through large-scale compound repurposing.
Hu, Xuqiao; Zhou, Zhenru; Li, Fei; Xiao, Yang; Wang, Zhaoyang; Xu, Jinfeng; Dong, Fajin; Zheng, Hairong; Yu, Rongmin.
  • Hu X; Department of Ultrasound, First Affiliated Hospital of Southern University of Science and Technology, Second Clinical Medical College of Jinan University (Shenzhen People's Hospital), Shenzhen, 518020, China.
  • Zhou Z; Integrated Chinese and Western Medicine Postdoctoral Research Station, Jinan University, Guangzhou, 510632, China.
  • Li F; Department of Ultrasound, First Affiliated Hospital of Southern University of Science and Technology, Second Clinical Medical College of Jinan University (Shenzhen People's Hospital), Shenzhen, 518020, China.
  • Xiao Y; Paul C. Lauterbur Research Center for Biomedical Imaging, Institute of Biomedical and Health Engineering, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 1068 Xueyuan Avenue, SZ University Town, Shenzhen, 518055, China.
  • Wang Z; Paul C. Lauterbur Research Center for Biomedical Imaging, Institute of Biomedical and Health Engineering, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 1068 Xueyuan Avenue, SZ University Town, Shenzhen, 518055, China.
  • Xu J; Department of Ultrasound, First Affiliated Hospital of Southern University of Science and Technology, Second Clinical Medical College of Jinan University (Shenzhen People's Hospital), Shenzhen, 518020, China.
  • Dong F; Department of Ultrasound, First Affiliated Hospital of Southern University of Science and Technology, Second Clinical Medical College of Jinan University (Shenzhen People's Hospital), Shenzhen, 518020, China.
  • Zheng H; Department of Ultrasound, First Affiliated Hospital of Southern University of Science and Technology, Second Clinical Medical College of Jinan University (Shenzhen People's Hospital), Shenzhen, 518020, China.
  • Yu R; Paul C. Lauterbur Research Center for Biomedical Imaging, Institute of Biomedical and Health Engineering, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, 1068 Xueyuan Avenue, SZ University Town, Shenzhen, 518055, China.
Heliyon ; 7(3): e06387, 2021 Mar.
Article in English | MEDLINE | ID: covidwho-1124952
ABSTRACT
Contributing to severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) clinical treatment, a drug library encompassing approximately 3,142 clinical-stage or FDA-approved small molecules is profiled to identify the candidate therapeutic inhibitors targeting nucleocapsid protein (N) and spike protein (S) of SARS-CoV-2. 16 screened candidates with higher binding affinity are evaluated via virtual screening. Comparing to those under trial/temporarily used antivirus drugs (i.e., umifenovir, lopinavir), ceftriaxone, cefotaxime, and cefuroxime show higher binding affinities to the N-terminal domain of N protein (N-NTD), C-terminal domain of N protein (N-CTD), and receptor-binding domain of S protein (S-RBD). Cefotaxime and cefuroxime have high binding affinities towards S-RBD with angiotensin-converting enzyme 2 (ACE2) complex via influence the critical interface sites at the interface of S-RBD (Arg403, Tyr453, Trp495, Gly496, Phe497, Asn501and Tyr505) and ACE2 (Asn33, His34, Glu37, Asp38, Lys353, Ala386, Ala387, Gln388, Pro389, Phe390 and Arg393) complex.
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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study / Randomized controlled trials Language: English Journal: Heliyon Year: 2021 Document Type: Article Affiliation country: J.heliyon.2021.e06387

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study / Randomized controlled trials Language: English Journal: Heliyon Year: 2021 Document Type: Article Affiliation country: J.heliyon.2021.e06387