Top scoring ligands for SARS-CoV-2 S-glycoprotein ACE2 receptor interface
Name
Vina score
Zinc ID
pemirolast
−7.4
ZINC5783214
benserazide
−7.4
ZINC3830273
natural product: luteolin-mono arabinoside
−7.4
ZINC18185774
pyruvic acid calcium isoniazid
−7.3
ZINC4974291
natural product: quercetin
−7.3
ZINC3869685
protirelin
−7.3
ZINC4096261
carbazochrome
−7.2
ZINC100029428
nitrofurantoin
−7.2
ZINC3875368
benserazide
−7.2
ZINC3830273
carbazochrome
−7.1
ZINC100045148
Note. Reprinted from “Repurposing therapeutics for COVID-19: supercomputer-based docking to the SARS-CoV-2 viral spike protein and viral spike protein-human ACE2 interface,” by Smith M, Smith JC. ChemRxiv. 2020 (http://dx.doi.org/10.26434/chemrxiv.11871402.v4). CC BY NC ND.
Declarations
Acknowledgments
The authors thank Mrs. Belgin Berker Budak for her support for this research. We also thank Mrs. Begüm Buğdaycı Açıkkol, Director of Kobay Exper. Animals Inc., Turkey.
Author contributions
GGB conducted this study and wrote this paper with SÖ. MB edited this manuscript. GGB did the compound formulation and HPLC analysis. TŞ performed LC–MS–MS analysis. BM applied QTOF analysis. ŞSM did total phenolic and flavonoid content determination. CÇÇ proceeded In vitro cytotoxicity and genotoxicity tests: In vivo acute/sub-acute oral toxicity and LD50 studies. OT performed In vivo acute/sub-acute oral toxicity and LD50 studies. MB assessed the tissue samples microscopically. SÖ made Statistical analysis. All authors have read and agreed to the published version of the manuscript.
Conflicts of interest
The authors declare no conflicts of interest.
Ethical approval
Institutional Review Board statement: the animal experiments were approved by the regional Ethical Committee for animal research. The licensing ethical committee approved the experiments, including any relevant details before the animal experiments (27.11.2020/514). The authors confirm that all experiments were performed in accordance with relevant international guidelines and regulations. The authors also complied with the ARRIVE guidelines. All manipulations were made to minimize animal suffering and reduce the number of animals used.
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