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10.1007/s13337-020-00627-6

http://scihub22266oqcxt.onion/10.1007/s13337-020-00627-6
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33200084!7656896!33200084
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suck abstract from ncbi


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pmid33200084      Virusdisease 2020 ; 31 (4): 549-553
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  • Structure-guided discovery approach identifies potential lead compounds targeting M(pro) of SARS-CoV-2 #MMPMID33200084
  • Elmessaoudi-Idrissi M; Tsukiyama-Kohara K; Nourlil J; Kettani A; Windisch MP; Kohara M; Malik YS; Dhama K; Benjelloun S; Ezzikouri S
  • Virusdisease 2020[Dec]; 31 (4): 549-553 PMID33200084show ga
  • The ongoing coronavirus disease 19 caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become fatal for the world with affected population crossing over 25 million in more than 217 countries, consequently declared a global pandemic by the World Health Organization. Unfortunately, neither specific prophylactic or therapeutic drugs nor vaccines are available. To address the unmet medical needs, we explored a strategy identifying new compounds targeting the main protease (M(pro)) of SARS-CoV-2. Targeting the SARS-CoV-2 M(pro) crystal structure (PDB ID: 6LU7) a combination of in silico screening, molecular docking, and dynamic approaches, a set of 5000 compounds of the ZINC database were screened. As a result, we identified and ranked the top 20 compounds based on the scores of ligand-interaction, their drug-likeness properties, and their predicted antiviral efficacies. The prominent drug-like and potent inhibitory compounds are 2-[2-(2-aminoacetyl) aminoacetyl] amino-3-(4-hydroxyphenyl)-propanamide (ZINC000004762511), 6'-fluoroaristeromycin (ZINC000001483267) and cyclo (L-histidyl-L-histidyl) (ZINC000005116916) scaffolds. Further in vitro and in vivo validations are required to demonstrate anti-SARS-CoV-2 activities.
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