FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4283317859> ?p ?o ?g. }

• W4283317859 endingPage "100088" @default.
• W4283317859 startingPage "100088" @default.
• W4283317859 abstract "In recent years, indole derivatives have gained attention as an important class of antimicrobial drugs. The modification of 1,3,4-oxadiazole and 1,2,4-triazole, which are known bioactive agents, was carried out with indole. The resulting compounds namely 3-(1H-indole-3yl)-5-((2-((5-phenyl-1,3,4-oxadiazole-2-yl)thio)ethyl)thio)-4H-1,2,4-triazole-4-amine (S) and 2-(5-(benzylthio)-4H-1,2,4-triazole-3yl)-1H-indole (B) were further investigated for their chemical reactivity with 14 different substituents at the phenyl ring using the density functional theory (DFT). The quantum chemical data used to investigate the most effective drug was based on the optimized geometries, molecular electrostatic potential maps, frontier molecular orbital distributions, Hirschfeld charges, Mulliken charges and UV absorption parameters obtained from DFT calculations. Reduced density gradient (RDG) scatter plots and non-covalent interaction isosurfaces were obtained to visualize the intramolecular interactions in the molecules. Based on the DFT calculations, S14 (-NO2 substituted S) and B14 (-NO2 substituted B) exhibited a better chemical activity. Further, the pertinency of S14 and B14 was tested as an antibacterial agent against E. coli using molecular docking studies. The binding affinity of S14 and B14 showed significant binding with the active sites of the E. Coli macromolecule (PDB id- 2Y66). The boiled egg model was also analyzed to study the permeability and lead likeness of the molecules under investigation. From the synthetic accessibility score, the synthetic feasibility of S14 and B14 was analyzed." @default.
• W4283317859 created "2022-06-24" @default.
• W4283317859 creator A5006017261 @default.
• W4283317859 creator A5019176620 @default.
• W4283317859 creator A5075717999 @default.
• W4283317859 date "2022-12-01" @default.
• W4283317859 modified "2023-09-30" @default.
• W4283317859 title "Computational analysis of substituent effect on indole derivatives as potential antibacterial agents" @default.
• W4283317859 cites W1606609811 @default.
• W4283317859 cites W1650728208 @default.
• W4283317859 cites W1975183713 @default.
• W4283317859 cites W1996282208 @default.
• W4283317859 cites W2023271753 @default.
• W4283317859 cites W2028046413 @default.
• W4283317859 cites W2031596719 @default.
• W4283317859 cites W2083427536 @default.
• W4283317859 cites W2104901763 @default.
• W4283317859 cites W2105668062 @default.
• W4283317859 cites W2123450981 @default.
• W4283317859 cites W2132525235 @default.
• W4283317859 cites W2143981217 @default.
• W4283317859 cites W2175535920 @default.
• W4283317859 cites W2181272971 @default.
• W4283317859 cites W2236963384 @default.
• W4283317859 cites W2323403662 @default.
• W4283317859 cites W2466973129 @default.
• W4283317859 cites W2515986481 @default.
• W4283317859 cites W2568617656 @default.
• W4283317859 cites W2593436234 @default.
• W4283317859 cites W2594684291 @default.
• W4283317859 cites W2612709366 @default.
• W4283317859 cites W2620525720 @default.
• W4283317859 cites W2649942267 @default.
• W4283317859 cites W2737953146 @default.
• W4283317859 cites W2788464406 @default.
• W4283317859 cites W2898364362 @default.
• W4283317859 cites W2900298906 @default.
• W4283317859 cites W2921431884 @default.
• W4283317859 cites W2938466059 @default.
• W4283317859 cites W2947657280 @default.
• W4283317859 cites W2948516346 @default.
• W4283317859 cites W2958918203 @default.
• W4283317859 cites W3011620413 @default.
• W4283317859 cites W3014701246 @default.
• W4283317859 cites W3036075205 @default.
• W4283317859 cites W3049077898 @default.
• W4283317859 cites W3086326919 @default.
• W4283317859 cites W3088876369 @default.
• W4283317859 cites W3095928773 @default.
• W4283317859 cites W3101232110 @default.
• W4283317859 cites W3131897625 @default.
• W4283317859 cites W3156252968 @default.
• W4283317859 cites W3214309831 @default.
• W4283317859 cites W4200233171 @default.
• W4283317859 cites W4205574413 @default.
• W4283317859 cites W4213004910 @default.
• W4283317859 cites W4220659485 @default.
• W4283317859 cites W4224939058 @default.
• W4283317859 cites W4281572355 @default.
• W4283317859 doi "https://doi.org/10.1016/j.chphi.2022.100088" @default.
• W4283317859 hasPublicationYear "2022" @default.
• W4283317859 type Work @default.
• W4283317859 citedByCount "1" @default.
• W4283317859 countsByYear W42833178592023 @default.
• W4283317859 crossrefType "journal-article" @default.
• W4283317859 hasAuthorship W4283317859A5006017261 @default.
• W4283317859 hasAuthorship W4283317859A5019176620 @default.
• W4283317859 hasAuthorship W4283317859A5075717999 @default.
• W4283317859 hasBestOaLocation W42833178591 @default.
• W4283317859 hasConcept C139358910 @default.
• W4283317859 hasConcept C147597530 @default.
• W4283317859 hasConcept C152365726 @default.
• W4283317859 hasConcept C159110408 @default.
• W4283317859 hasConcept C178790620 @default.
• W4283317859 hasConcept C185592680 @default.
• W4283317859 hasConcept C192527728 @default.
• W4283317859 hasConcept C21951064 @default.
• W4283317859 hasConcept C2778689049 @default.
• W4283317859 hasConcept C2781253882 @default.
• W4283317859 hasConcept C32909587 @default.
• W4283317859 hasConcept C41685203 @default.
• W4283317859 hasConcept C71240020 @default.
• W4283317859 hasConcept C71924100 @default.
• W4283317859 hasConceptScore W4283317859C139358910 @default.
• W4283317859 hasConceptScore W4283317859C147597530 @default.
• W4283317859 hasConceptScore W4283317859C152365726 @default.
• W4283317859 hasConceptScore W4283317859C159110408 @default.
• W4283317859 hasConceptScore W4283317859C178790620 @default.
• W4283317859 hasConceptScore W4283317859C185592680 @default.
• W4283317859 hasConceptScore W4283317859C192527728 @default.
• W4283317859 hasConceptScore W4283317859C21951064 @default.
• W4283317859 hasConceptScore W4283317859C2778689049 @default.
• W4283317859 hasConceptScore W4283317859C2781253882 @default.
• W4283317859 hasConceptScore W4283317859C32909587 @default.
• W4283317859 hasConceptScore W4283317859C41685203 @default.
• W4283317859 hasConceptScore W4283317859C71240020 @default.
• W4283317859 hasConceptScore W4283317859C71924100 @default.
• W4283317859 hasLocation W42833178591 @default.

• next