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10.1080/07391102.2020.1794972

http://scihub22266oqcxt.onion/10.1080/07391102.2020.1794972
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32691680!7441779!32691680
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suck abstract from ncbi

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  • Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis #MMPMID32691680
  • Naidoo D; Roy A; Kar P; Mutanda T; Anandraj A
  • J Biomol Struct Dyn 2021[Oct]; 39 (16): 6218-6230 PMID32691680show ga
  • A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-associated pathologies. In the present research endeavour the inhibitory prospects of cyanobacterial metabolites were assessed at the active binding pockets of the two vital SARS-CoV-2 proteases namely, main protease (M(pro)) and the papain-like protease (PL(pro)) that proteolytically process viral polyproteins and facilitate viral replication, employing an in silico molecular interaction-based approach. It was evident from our analysis based on the binding energy scores that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 M(pro). The compounds cryptophycin 1, cryptophycin 52 and deoxycylindrospermopsin were observed to display encouraging binding energy scores with the PL(pro) of SARS-CoV-2. Subsequent estimation of physicochemical properties and potential toxicity of the metabolites followed by robust molecular dynamics simulations and analysis of MM-PBSA energy scoring function established deoxycylindrospermopsin as the most promising inhibitory candidate against both SARS-CoV-2 proteases. Present research findings bestow ample scopes to further exploit the potential of deoxycylindrospermopsin as a successful inhibitor of SARS-CoV-2 in vitro and in vivo and pave the foundation for the development of novel effective therapeutics against COVID-19.Communicated by Ramaswamy H. Sarma.
  • |*COVID-19[MESH]
  • |*Pharmaceutical Preparations[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Protease Inhibitors/pharmacology[MESH]
  • |SARS-CoV-2[MESH]


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  • suck abstract from ncbi

    6218 16.39 2021