FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3175276015> ?p ?o ?g. }

• W3175276015 endingPage "130968" @default.
• W3175276015 startingPage "130968" @default.
• W3175276015 abstract "The spread of a novel coronavirus SARS-CoV-2 and a resulting COVID19 disease in late 2019 has transformed into a worldwide pandemic and has effectively brought the world to a halt. Proteases 3CLpro and PLpro, responsible for proteolysis of new virions, represent vital inhibition targets for the COVID19 treatment. Herein, we report an in silico docking study of more than 860 COVID19-related compounds from the PubChem database. Molecular dynamic simulations were carried out to validate the conformation stability of compound-ligand complexes with best docking scores. The MM-PBSA approach was employed to calculate binding free energies. The comparison with ca. 50 previously reported potential SARS-CoV-2′s proteases inhibitors show a number of new compounds with excellent binding affinities. Anti-inflammatory drugs Montelukast, Ebastine and Solumedrol, the anti-migraine drug Vazegepant or the anti-MRSA pro-drug TAK-599, among many others, all show remarkable affinities to 3CLpro and with known side effects present candidates for immediate clinical trials. This study reports thorough docking scores summary of COVID19-related compounds found in the PubChem database and illustrates the asset of computational screening methods in search for possible drug-like candidates. Several yet-untested compounds show affinities on par with reported inhibitors and warrant further attention. Furthermore, the submitted work provides readers with ADME data, ZINC and PubChem IDs, as well as docking scores of all studied compounds for further comparisons." @default.
• W3175276015 created "2021-07-05" @default.
• W3175276015 creator A5017975079 @default.
• W3175276015 creator A5050974208 @default.
• W3175276015 creator A5067260222 @default.
• W3175276015 date "2021-12-01" @default.
• W3175276015 modified "2023-09-30" @default.
• W3175276015 title "3CLpro and PLpro affinity, a docking study to fight COVID19 based on 900 compounds from PubChem and literature. Are there new drugs to be found?" @default.
• W3175276015 cites W1486011813 @default.
• W3175276015 cites W1526205344 @default.
• W3175276015 cites W1757990252 @default.
• W3175276015 cites W1971275758 @default.
• W3175276015 cites W1975708211 @default.
• W3175276015 cites W1976580747 @default.
• W3175276015 cites W1981021420 @default.
• W3175276015 cites W1997772366 @default.
• W3175276015 cites W2000456051 @default.
• W3175276015 cites W2005817231 @default.
• W3175276015 cites W2012761317 @default.
• W3175276015 cites W2014687655 @default.
• W3175276015 cites W2015642465 @default.
• W3175276015 cites W2023271753 @default.
• W3175276015 cites W2027482274 @default.
• W3175276015 cites W2029582401 @default.
• W3175276015 cites W2029667189 @default.
• W3175276015 cites W2033990154 @default.
• W3175276015 cites W2035266068 @default.
• W3175276015 cites W2044172327 @default.
• W3175276015 cites W2046330571 @default.
• W3175276015 cites W2050321519 @default.
• W3175276015 cites W2052907531 @default.
• W3175276015 cites W2060433756 @default.
• W3175276015 cites W2070753604 @default.
• W3175276015 cites W2081693079 @default.
• W3175276015 cites W2093188128 @default.
• W3175276015 cites W2105668062 @default.
• W3175276015 cites W2108836992 @default.
• W3175276015 cites W2115540209 @default.
• W3175276015 cites W2123768693 @default.
• W3175276015 cites W2130479394 @default.
• W3175276015 cites W2132517007 @default.
• W3175276015 cites W2135732933 @default.
• W3175276015 cites W2143981217 @default.
• W3175276015 cites W2153856953 @default.
• W3175276015 cites W2156888060 @default.
• W3175276015 cites W2162496804 @default.
• W3175276015 cites W2166867592 @default.
• W3175276015 cites W2169678694 @default.
• W3175276015 cites W2171268876 @default.
• W3175276015 cites W2340307424 @default.
• W3175276015 cites W2444060841 @default.
• W3175276015 cites W2593436234 @default.
• W3175276015 cites W2758217207 @default.
• W3175276015 cites W2767891136 @default.
• W3175276015 cites W2899070097 @default.
• W3175276015 cites W3001118548 @default.
• W3175276015 cites W3001456238 @default.
• W3175276015 cites W3001897055 @default.
• W3175276015 cites W3005527412 @default.
• W3175276015 cites W3007643904 @default.
• W3175276015 cites W3008142620 @default.
• W3175276015 cites W3013821194 @default.
• W3175276015 cites W3015608194 @default.
• W3175276015 cites W3015741518 @default.
• W3175276015 cites W3015769528 @default.
• W3175276015 cites W3020300207 @default.
• W3175276015 cites W3021411957 @default.
• W3175276015 cites W3023594261 @default.
• W3175276015 cites W3027382996 @default.
• W3175276015 cites W3027690603 @default.
• W3175276015 cites W3027898214 @default.
• W3175276015 cites W3034225747 @default.
• W3175276015 cites W3034228022 @default.
• W3175276015 cites W3044897924 @default.
• W3175276015 cites W3046806318 @default.
• W3175276015 cites W3047775151 @default.
• W3175276015 cites W3066097851 @default.
• W3175276015 cites W3082311967 @default.
• W3175276015 cites W3092077375 @default.
• W3175276015 cites W3092297806 @default.
• W3175276015 cites W3092469762 @default.
• W3175276015 cites W3097145107 @default.
• W3175276015 cites W3103820312 @default.
• W3175276015 cites W3112990668 @default.
• W3175276015 cites W3120773553 @default.
• W3175276015 cites W3125094078 @default.
• W3175276015 cites W3126232912 @default.
• W3175276015 cites W3129916671 @default.
• W3175276015 cites W3134433776 @default.
• W3175276015 cites W3136081107 @default.
• W3175276015 cites W4220916418 @default.
• W3175276015 doi "https://doi.org/10.1016/j.molstruc.2021.130968" @default.
• W3175276015 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8238401" @default.
• W3175276015 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34219808" @default.
• W3175276015 hasPublicationYear "2021" @default.
• W3175276015 type Work @default.
• W3175276015 sameAs 3175276015 @default.
• W3175276015 citedByCount "12" @default.

• next