Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText.
Kick-your-searchterm to multiple Engines kick-your-query now !>
A dictionary by aggregated review articles of nephrology, medicine and the life sciences
Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

suck abstract from ncbi


suck pdf from google scholar
unlimited free pdf from europmc33137690    free
PDF from PMC    free
html from PMC    free
PDF vom PMID33137690  :  Publisher

suck abstract from ncbi

Nephropedia Template TP Text

Twit Text FOAVip

Twit Text #

English Wikipedia

  • Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay #MMPMID33137690
  • Pitsillou E; Liang J; Karagiannis C; Ververis K; Darmawan KK; Ng K; Hung A; Karagiannis TC
  • Comput Biol Chem 2020[Dec]; 89 (ä): 107408 PMID33137690show ga
  • Caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the COVID-19 pandemic is ongoing, with no proven safe and effective vaccine to date. Further, effective therapeutic agents for COVID-19 are limited, and as a result, the identification of potential small molecule antiviral drugs is of particular importance. A critical antiviral target is the SARS-CoV-2 main protease (M(pro)), and our aim was to identify lead compounds with potential inhibitory effects. We performed an initial molecular docking screen of 300 small molecules, which included phenolic compounds and fatty acids from our OliveNet library (224), and an additional group of curated pharmacological and dietary compounds. The prototypical alpha-ketoamide 13b inhibitor was used as a control to guide selection of the top 30 compounds with respect to binding affinity to the M(pro) active site. Further studies and analyses including blind docking were performed to identify hypericin, cyanidin-3-O-glucoside and SRT2104 as potential leads. Molecular dynamics simulations demonstrated that hypericin (DeltaG = -18.6 and -19.3 kcal/mol), cyanidin-3-O-glucoside (DeltaG = -50.8 and -42.1 kcal/mol), and SRT2104 (DeltaG = -8.7 and -20.6 kcal/mol), formed stable interactions with the M(pro) active site. An enzyme-linked immunosorbent assay indicated that, albeit, not as potent as the covalent positive control (GC376), our leads inhibited the M(pro) with activity in the micromolar range, and an order of effectiveness of hypericin and cyanidin-3-O-glucoside > SRT2104 > SRT1720. Overall, our findings, and those highlighted by others indicate that hypericin and cyanidin-3-O-glucoside are suitable candidates for progress to in vitro and in vivo antiviral studies.
  • |*Enzyme-Linked Immunosorbent Assay[MESH]
  • |Antiviral Agents/chemistry/*pharmacology[MESH]
  • |Coronavirus 3C Proteases/*metabolism[MESH]
  • |Coronavirus Protease Inhibitors/chemistry/*pharmacology[MESH]
  • |Fatty Acids/chemistry/pharmacology[MESH]
  • |Humans[MESH]
  • |Ligands[MESH]
  • |Microbial Sensitivity Tests[MESH]
  • |Models, Molecular[MESH]
  • |Phenols/chemistry/pharmacology[MESH]
  • |SARS-CoV-2/*drug effects/metabolism[MESH]
  • |Small Molecule Libraries/chemistry/*pharmacology[MESH]

  • DeepDyve
  • Pubget Overpricing
  • suck abstract from ncbi

    107408 ä.89 2020