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Putative Inhibitors for Six-Helix Bundle Post-Fusion Complex of COVID-19 Disease Virus
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| Author:
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AAISHA B.MAHMOOD, MARIUM B. MAHMOOD, ZAHRA M. AL-KHAFAJI
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| Abstract:
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The new outbreak caused by one of the coronaviruses (COVID-19) threatens humanity, so most research communities are working to fight this threat. Computational approaches could accelerate in finding drugs, peptides, or other possibilities. In this study structure-based drug design (SBDD) as a computational technology was used to find inhibitors to the viral fusion process which is very important to let the virus enter the cells and continue its life cycle. The modeled structure of the six-helix bundle post-fusion complex (pdb ID 6LXT) was used, hundreds of compounds were found in the first run, but, upon filtration and selection only 7 molecules were obtained ; 2 from the special database, the others from the natural product database and one from the food database. These were docked with the target protein (post -fusion complex) with an acceptable binding affinity at zero value for RMSD through different intermolecular interactions. These molecules/ligands are worth to have real applications.
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| Keyword:
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COVID-19 , six-helix bundle , post-fusion complex , docking
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.02.411
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| Download:
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