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- W3090354568 abstract "Molecular dynamics (MD) and enhanced sampling MD was performed for 100 ns on the biological assembly of the COVID-19 protease (6LU7), and a template of the COVID-19 S-protein:ACE2 receptor interface (99.88% coverage of 6M0J; model03, swissmodel). Apo-site pharmacophores of the resulting structural clusters were used to mine the FDA database (8700 compounds), and a multi-target library was developed from MD-based hits in high affinity sites across 100 ns. Consensus hits from high throughput docking in crystal structures 5R82, 6LU7 and 6Y2F (protease), and 6VW1 (S-protein:ACE2) were also added, and the resulting libraries were re-docked into MD sites to collect potential COVID-19 re-purposed therapeutics by estimated binding energies." @default.
- W3090354568 created "2020-10-08" @default.
- W3090354568 creator A5014925642 @default.
- W3090354568 date "2020-05-08" @default.
- W3090354568 modified "2023-09-27" @default.
- W3090354568 title "COVID-19 Repurposed Therapeutics Targeting the Viral Protease and Spike-protein:ACE2 Interface using MD-based Pharmacophore and Consensus Virtual Screening" @default.
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- W3090354568 doi "https://doi.org/10.26434/chemrxiv.12264503.v1" @default.
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