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10.1016/j.ijbiomac.2020.05.184

http://scihub22266oqcxt.onion/10.1016/j.ijbiomac.2020.05.184
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suck abstract from ncbi


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pmid32470577      Int+J+Biol+Macromol 2020 ; 160 (ä): 1-17
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  • High throughput virtual screening reveals SARS-CoV-2 multi-target binding natural compounds to lead instant therapy for COVID-19 treatment #MMPMID32470577
  • Naik B; Gupta N; Ojha R; Singh S; Prajapati VK; Prusty D
  • Int J Biol Macromol 2020[Oct]; 160 (ä): 1-17 PMID32470577show ga
  • The present-day world is severely suffering from the recently emerged SARS-CoV-2. The lack of prescribed drugs for the deadly virus has stressed the likely need to identify novel inhibitors to alleviate and stop the pandemic. In the present high throughput virtual screening study, we used in silico techniques like receptor-ligand docking, Molecular dynamic (MD), and ADME properties to screen natural compounds. It has been documented that many natural compounds display antiviral activities, including anti-SARS-CoV effect. The present study deals with compounds of Natural Product Activity and Species Source (NPASS) database with known biological activity that probably impedes the activity of six essential enzymes of the virus. Promising drug-like compounds were identified, demonstrating better docking score and binding energy for each druggable targets. After an extensive screening analysis, three novel multi-target natural compounds were predicted to subdue the activity of three/more major drug targets simultaneously. Concerning the utility of natural compounds in the formulation of many therapies, we propose these compounds as excellent lead candidates for the development of therapeutic drugs against SARS-CoV-2.
  • |*Molecular Targeted Therapy[MESH]
  • |Betacoronavirus/*drug effects/enzymology/*metabolism/physiology[MESH]
  • |Biological Products/*metabolism/*pharmacology/therapeutic use[MESH]
  • |COVID-19 Drug Treatment[MESH]
  • |Coronavirus Infections/drug therapy/metabolism[MESH]
  • |Drug Evaluation, Preclinical[MESH]
  • |High-Throughput Screening Assays[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Protein Conformation[MESH]
  • |SARS-CoV-2[MESH]
  • |Time Factors[MESH]


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