Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100655194> ?p ?o ?g. }
- W3100655194 endingPage "104117" @default.
- W3100655194 startingPage "104117" @default.
- W3100655194 abstract "The main protease (Mpro) of SARS-CoV-2 is involved in the processing of vital polypeptides required for viral genome replication and transcription and is one of the best-characterized targets to inhibit the progression of SARS-CoV-2 in infected individuals. We screened a set of novel classes of acridinediones molecules to efficiently bind and inhibit the activity of the SARS-CoV-2 by targeting the Mpro. The repurposed FDA-approved antivirals were taken as standard molecules for this study. Long term (1.1 μs) MD simulations were performed to analyze the conformational space of the binding pocket of Mpro bound to the selected molecules. The molecules DSPD-2 and DSPD-6 showed more favorable MM-PBSA interaction energies and were seated more deeply inside the binding pocket of Mpro than the topmost antiviral drug (Saquinavir). Moreover, DSPD-5 also exhibited comparable binding energy to Saquinavir. The analysis of per residue contribution energy and SASA studies indicated that the molecules showed efficient binding by targeting the S1 subsite of the Mpro binding pocket. The DSPD-2, DSPD-6, and DSPD-5 could be developed as potential inhibitors of SARS-CoV-2. Moreover, we suggest that targeting molecules to bind effectively to the S1 subsite could potentially increase the binding of molecules to the SARS-CoV-2 Mpro." @default.
- W3100655194 created "2020-11-23" @default.
- W3100655194 creator A5006719411 @default.
- W3100655194 creator A5028985493 @default.
- W3100655194 creator A5063350264 @default.
- W3100655194 creator A5087385312 @default.
- W3100655194 date "2021-01-01" @default.
- W3100655194 modified "2023-10-03" @default.
- W3100655194 title "Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs" @default.
- W3100655194 cites W1966078827 @default.
- W3100655194 cites W1991412566 @default.
- W3100655194 cites W2002182097 @default.
- W3100655194 cites W2004360551 @default.
- W3100655194 cites W2022934948 @default.
- W3100655194 cites W2035266068 @default.
- W3100655194 cites W2039425860 @default.
- W3100655194 cites W2044172327 @default.
- W3100655194 cites W2055640060 @default.
- W3100655194 cites W2061094141 @default.
- W3100655194 cites W2067174909 @default.
- W3100655194 cites W2081693079 @default.
- W3100655194 cites W2104629882 @default.
- W3100655194 cites W2114367386 @default.
- W3100655194 cites W2118571345 @default.
- W3100655194 cites W2119119130 @default.
- W3100655194 cites W2128572087 @default.
- W3100655194 cites W2135572502 @default.
- W3100655194 cites W2137804369 @default.
- W3100655194 cites W2152630148 @default.
- W3100655194 cites W2161572568 @default.
- W3100655194 cites W2162166182 @default.
- W3100655194 cites W2163761019 @default.
- W3100655194 cites W2165752411 @default.
- W3100655194 cites W2171268876 @default.
- W3100655194 cites W2187262623 @default.
- W3100655194 cites W2199498392 @default.
- W3100655194 cites W2325582878 @default.
- W3100655194 cites W2626276175 @default.
- W3100655194 cites W2766748919 @default.
- W3100655194 cites W2793544611 @default.
- W3100655194 cites W2803627340 @default.
- W3100655194 cites W2912277053 @default.
- W3100655194 cites W2944969368 @default.
- W3100655194 cites W2950114655 @default.
- W3100655194 cites W3001456238 @default.
- W3100655194 cites W3002473146 @default.
- W3100655194 cites W3005212621 @default.
- W3100655194 cites W3008362582 @default.
- W3100655194 cites W3009828946 @default.
- W3100655194 cites W3012379316 @default.
- W3100655194 cites W3014850166 @default.
- W3100655194 cites W3015608194 @default.
- W3100655194 cites W3016177857 @default.
- W3100655194 cites W3016655948 @default.
- W3100655194 cites W3016885747 @default.
- W3100655194 cites W3017416850 @default.
- W3100655194 cites W3021860677 @default.
- W3100655194 cites W3033671083 @default.
- W3100655194 cites W3033905491 @default.
- W3100655194 cites W3039549934 @default.
- W3100655194 cites W3093175939 @default.
- W3100655194 doi "https://doi.org/10.1016/j.compbiomed.2020.104117" @default.
- W3100655194 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7659809" @default.
- W3100655194 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33217661" @default.
- W3100655194 hasPublicationYear "2021" @default.
- W3100655194 type Work @default.
- W3100655194 sameAs 3100655194 @default.
- W3100655194 citedByCount "85" @default.
- W3100655194 countsByYear W31006551942020 @default.
- W3100655194 countsByYear W31006551942021 @default.
- W3100655194 countsByYear W31006551942022 @default.
- W3100655194 countsByYear W31006551942023 @default.
- W3100655194 crossrefType "journal-article" @default.
- W3100655194 hasAuthorship W3100655194A5006719411 @default.
- W3100655194 hasAuthorship W3100655194A5028985493 @default.
- W3100655194 hasAuthorship W3100655194A5063350264 @default.
- W3100655194 hasAuthorship W3100655194A5087385312 @default.
- W3100655194 hasBestOaLocation W31006551941 @default.
- W3100655194 hasConcept C142462285 @default.
- W3100655194 hasConcept C142724271 @default.
- W3100655194 hasConcept C159047783 @default.
- W3100655194 hasConcept C161624437 @default.
- W3100655194 hasConcept C181199279 @default.
- W3100655194 hasConcept C185592680 @default.
- W3100655194 hasConcept C2776714187 @default.
- W3100655194 hasConcept C2776937687 @default.
- W3100655194 hasConcept C2779134260 @default.
- W3100655194 hasConcept C2993143319 @default.
- W3100655194 hasConcept C3007834351 @default.
- W3100655194 hasConcept C3008058167 @default.
- W3100655194 hasConcept C3013748606 @default.
- W3100655194 hasConcept C524204448 @default.
- W3100655194 hasConcept C55493867 @default.
- W3100655194 hasConcept C70721500 @default.
- W3100655194 hasConcept C71924100 @default.
- W3100655194 hasConcept C86803240 @default.
- W3100655194 hasConcept C98274493 @default.
- W3100655194 hasConceptScore W3100655194C142462285 @default.