PropertyValue
?:abstract
  • BACKGROUND: At present, viral diseases become major concern for the world SARS-CoV2 and SFTS viruses are deadly in nature, and there is a need for developing best treatments for them Modern in silico approaches were found to be very handy in determining putative drug molecules In this study, we analyze interaction of beta-sesquiphellandrene (compound belongs to ginger) with spike protein (Sp) and membrane glycoprotein polyprotein (MPp) RESULTS: Our molecular docking and simulation study reveals the perfect binding pocket of Sp and MPp holding beta-sesquiphellandrene (bS) Binding energies for MPp-bS and Sp-bS were found to be - 9 5 kcal/mol and - 10 3 kcal/mol respectively RMSD and RMSF values for docked complexes were found to be in selectable range, i e , 1 to 3 Å and 1 to 8 Å respectively Modern computational tools were used here to make this investigation fast and effective Further, ADME analysis reveals the therapeutic validations for beta-sesquiphellandrene to act as a useful pharmacoactive compound Beta-sesquiphellandrene provides not only inhibitory effect on spike protein of SARS-CoV2 but also similar inhibitory effects on membrane glycoprotein polyprotein complex of SFTS virus, which hampers the pathological initiation of the diseases caused by both the viruses, i e , COVID-19 and severe fever with thrombocytopenia syndrome CONCLUSION: This method of computational analysis was found to be rapid and effective, and opens new doors in the domain of in silico drug discovery Beta-sesquiphellandrene can be used as effective medicine to control these harmful pathogens after wet lab validations
is ?:annotates of
?:creator
?:journal
  • J_Genet_Eng_Biotechnol
?:license
  • unk
?:publication_isRelatedTo_Disease
is ?:relation_isRelatedTo_publication of
?:source
  • WHO
?:title
  • Molecular docking and simulation investigation: effect of beta-sesquiphellandrene with ionic integration on SARS-CoV2 and SFTS viruses
?:type
?:who_covidence_id
  • #947948
?:year
  • 2020

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