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- W4223448032 endingPage "133019" @default.
- W4223448032 startingPage "133019" @default.
- W4223448032 abstract "Despite the ongoing vaccination against the life-threatening COVID-19, there is need for viable therapeutic interventions. The S-adenosyl-l-Methionine (SAM) dependent 2-O'-ribose methyltransferase (2'-O-MTase) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) presents a therapeutic target against COVID-19 infection. In a bid to profile bioactive principles from natural sources, a custom-made library of 226 phytochemicals from African medicinal plants with especially anti-malarial activity was screened for direct interactions with SARS-CoV-2 2'-O-MTase (S2RMT) using molecular docking and molecular dynamics (MD) simulations as well as binding free energies methods. Based on minimal binding energy lower than sinefungin (a reference methyl-transferase inhibitor) and binding mode analysis at the catalytic site of S2RMT, a list of 26 hit phytocompounds was defined. The interaction of these phytocompounds was compared with the 2'-O-MTase of SARS-CoV and MERS-CoV. Among these compounds, the lead phytocompounds (LPs) viz: mulberrofuran F, 24-methylene cycloartenol, ferulate, 3-benzoylhosloppone and 10-hydroxyusambarensine interacted strongly with the conserved KDKE tetrad within the substrate binding pocket of the 2'-O-MTase of the coronavirus strains which is critical for substrate binding. The thermodynamic parameters analyzed from the MD simulation trajectories of the LPs-S2RMT complexes presented an eminent structural stability and compactness. These LPs demonstrated favorable druggability and in silico ADMET properties over a diverse array of molecular computing descriptors. The LPs show promising prospects in the disruption of S2RMT capping machinery in silico. However, these LPs should be validated via in vitro and in vivo experimental models." @default.
- W4223448032 created "2022-04-14" @default.
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- W4223448032 date "2022-08-01" @default.
- W4223448032 modified "2023-10-17" @default.
- W4223448032 title "African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2′-O-ribose methyltransferase: An in silico perspective" @default.
- W4223448032 cites W194554218 @default.
- W4223448032 cites W1975475128 @default.
- W4223448032 cites W1975580333 @default.
- W4223448032 cites W1976499671 @default.
- W4223448032 cites W1994542643 @default.
- W4223448032 cites W2003525755 @default.
- W4223448032 cites W2014858249 @default.
- W4223448032 cites W2017515700 @default.
- W4223448032 cites W2018212701 @default.
- W4223448032 cites W2025583562 @default.
- W4223448032 cites W2029973510 @default.
- W4223448032 cites W2031107710 @default.
- W4223448032 cites W2038167124 @default.
- W4223448032 cites W2042721486 @default.
- W4223448032 cites W2044818544 @default.
- W4223448032 cites W2050843600 @default.
- W4223448032 cites W2052108354 @default.
- W4223448032 cites W2069978879 @default.
- W4223448032 cites W2071012424 @default.
- W4223448032 cites W2085510519 @default.
- W4223448032 cites W2086634221 @default.
- W4223448032 cites W2099866950 @default.
- W4223448032 cites W2105668062 @default.
- W4223448032 cites W2134967712 @default.
- W4223448032 cites W2135732933 @default.
- W4223448032 cites W2152630148 @default.
- W4223448032 cites W2154850912 @default.
- W4223448032 cites W2169678694 @default.
- W4223448032 cites W2185500533 @default.
- W4223448032 cites W2233260369 @default.
- W4223448032 cites W2258422636 @default.
- W4223448032 cites W2324858000 @default.
- W4223448032 cites W2442161751 @default.
- W4223448032 cites W2565942523 @default.
- W4223448032 cites W2593436234 @default.
- W4223448032 cites W2775813442 @default.
- W4223448032 cites W2785092601 @default.
- W4223448032 cites W2803365829 @default.
- W4223448032 cites W2896688061 @default.
- W4223448032 cites W2970035317 @default.
- W4223448032 cites W3004280078 @default.
- W4223448032 cites W3004826757 @default.
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- W4223448032 cites W3008142620 @default.
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- W4223448032 cites W3014850166 @default.
- W4223448032 cites W3016685184 @default.
- W4223448032 cites W3016986383 @default.
- W4223448032 cites W3017842278 @default.
- W4223448032 cites W3019088743 @default.
- W4223448032 cites W3022814386 @default.
- W4223448032 cites W3023473321 @default.
- W4223448032 cites W3023574612 @default.
- W4223448032 cites W3030667364 @default.
- W4223448032 cites W3033514395 @default.
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- W4223448032 cites W3045826075 @default.
- W4223448032 cites W3089650196 @default.
- W4223448032 cites W3094049205 @default.
- W4223448032 cites W3116010476 @default.
- W4223448032 cites W3117386561 @default.
- W4223448032 cites W3121733384 @default.
- W4223448032 cites W3130954900 @default.
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- W4223448032 doi "https://doi.org/10.1016/j.molstruc.2022.133019" @default.
- W4223448032 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35431328" @default.
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