FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3032777307> ?p ?o ?g. }

• W3032777307 endingPage "4333" @default.
• W3032777307 startingPage "4316" @default.
• W3032777307 abstract "AbstractThe novel coronavirus SARS-CoV2, the causative agent of the pandemic disease COVID-19, emerged in December 2019 forcing lockdown of communities in many countries. The absence of specific drugs and vaccines, the rapid transmission of the virus, and the increasing number of deaths worldwide necessitated the discovery of new substances for anti-COVID-19 drug development. With the aid of bioinformatics and computational modelling, ninety seven antiviral secondary metabolites from fungi were docked onto five SARS-CoV2 enzymes involved in viral attachment, replication, post-translational modification, and host immunity evasion infection mechanisms followed by molecular dynamics simulation and in silico ADMET prediction (absorption, distribution, metabolism, excretion and toxicity) of the hit compounds. Thus, three fumiquinazoline alkaloids scedapin C (15), quinadoline B (19) and norquinadoline A (20), the polyketide isochaetochromin D1 (8), and the terpenoid 11a-dehydroxyisoterreulactone A (11) exhibited high binding affinities on the target proteins, papain-like protease (PLpro), chymotrypsin-like protease (3CLpro), RNA-directed RNA polymerase (RdRp), non-structural protein 15 (nsp15), and the spike binding domain to GRP78. Molecular dynamics simulation was performed to optimize the interaction and investigate the stability of the top-scoring ligands in complex with the five target proteins. All tested complexes were found to have dynamic stability. Of the five top-scoring metabolites, quinadoline B (19) was predicted to confer favorable ADMET values, high gastrointestinal absorptive probability and poor blood-brain barrier crossing capacities.Communicated by Ramaswamy H. SarmaKeywords: COVID-19SARS-CoV2fungal natural productsantiviralmolecular dockingmolecular dynamicsADMET Disclosure statementNo potential conflict of interest was reported by the author(s)." @default.
• W3032777307 created "2020-06-05" @default.
• W3032777307 creator A5004240068 @default.
• W3032777307 creator A5004694795 @default.
• W3032777307 creator A5008369723 @default.
• W3032777307 creator A5009492388 @default.
• W3032777307 creator A5015273713 @default.
• W3032777307 creator A5037425330 @default.
• W3032777307 creator A5038643907 @default.
• W3032777307 creator A5039502479 @default.
• W3032777307 creator A5044486271 @default.
• W3032777307 creator A5060625110 @default.
• W3032777307 creator A5064600031 @default.
• W3032777307 creator A5091042602 @default.
• W3032777307 date "2020-06-16" @default.
• W3032777307 modified "2023-10-10" @default.
• W3032777307 title "Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms" @default.
• W3032777307 cites W1968722356 @default.
• W3032777307 cites W1986240377 @default.
• W3032777307 cites W1994214110 @default.
• W3032777307 cites W1999591631 @default.
• W3032777307 cites W2010627862 @default.
• W3032777307 cites W2011164263 @default.
• W3032777307 cites W2015688756 @default.
• W3032777307 cites W2025116694 @default.
• W3032777307 cites W2028046413 @default.
• W3032777307 cites W2029261546 @default.
• W3032777307 cites W2044180133 @default.
• W3032777307 cites W2091764756 @default.
• W3032777307 cites W2118233996 @default.
• W3032777307 cites W2132629607 @default.
• W3032777307 cites W2140538197 @default.
• W3032777307 cites W2158350898 @default.
• W3032777307 cites W2175903679 @default.
• W3032777307 cites W2332712348 @default.
• W3032777307 cites W2576749386 @default.
• W3032777307 cites W2584597755 @default.
• W3032777307 cites W2593436234 @default.
• W3032777307 cites W2593639540 @default.
• W3032777307 cites W2617274590 @default.
• W3032777307 cites W2673217544 @default.
• W3032777307 cites W2725812186 @default.
• W3032777307 cites W2747222306 @default.
• W3032777307 cites W2761152574 @default.
• W3032777307 cites W2781074729 @default.
• W3032777307 cites W2798127164 @default.
• W3032777307 cites W2885653206 @default.
• W3032777307 cites W2887087082 @default.
• W3032777307 cites W2889459334 @default.
• W3032777307 cites W2897701010 @default.
• W3032777307 cites W2917054113 @default.
• W3032777307 cites W2935603174 @default.
• W3032777307 cites W2937188981 @default.
• W3032777307 cites W2940659611 @default.
• W3032777307 cites W2954968155 @default.
• W3032777307 cites W2971538287 @default.
• W3032777307 cites W2979386039 @default.
• W3032777307 cites W2980353273 @default.
• W3032777307 cites W2980655992 @default.
• W3032777307 cites W2992606913 @default.
• W3032777307 cites W3001456238 @default.
• W3032777307 cites W3007186494 @default.
• W3032777307 cites W3007227604 @default.
• W3032777307 cites W3007386177 @default.
• W3032777307 cites W3008142620 @default.
• W3032777307 cites W3008443627 @default.
• W3032777307 cites W3008874180 @default.
• W3032777307 cites W3012045047 @default.
• W3032777307 cites W3012440244 @default.
• W3032777307 cites W3014128886 @default.
• W3032777307 cites W3014850166 @default.
• W3032777307 cites W3015336430 @default.
• W3032777307 cites W3015385976 @default.
• W3032777307 cites W3016271240 @default.
• W3032777307 cites W3016580861 @default.
• W3032777307 cites W3016685184 @default.
• W3032777307 cites W3017291089 @default.
• W3032777307 cites W3017633633 @default.
• W3032777307 cites W3018056400 @default.
• W3032777307 cites W3019876900 @default.
• W3032777307 cites W3020749996 @default.
• W3032777307 cites W3021098021 @default.
• W3032777307 cites W3021439445 @default.
• W3032777307 cites W3021917713 @default.
• W3032777307 cites W3022473131 @default.
• W3032777307 cites W3023473321 @default.
• W3032777307 cites W3023774360 @default.
• W3032777307 cites W3023894494 @default.
• W3032777307 cites W3024020200 @default.
• W3032777307 cites W3024287440 @default.
• W3032777307 cites W3024478325 @default.
• W3032777307 cites W3024650963 @default.
• W3032777307 cites W3025053601 @default.
• W3032777307 cites W3025696122 @default.
• W3032777307 cites W3025953162 @default.
• W3032777307 cites W3043831045 @default.
• W3032777307 cites W3044352484 @default.
• W3032777307 cites W3092755685 @default.

• next