FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4366992857> ?p ?o ?g. }

• W4366992857 abstract "In this current effort, the 1H and 13C NMR spectra as well as quantum chemical computational effort of 1,8 DHAQ molecule analyzed based on density functional theory (DFT) with the help of Gauss-View 6.0.6 and Gaussian 09W program package. The molecular structure of 1,8 DHAQ optimized first through DFT/B3LYP hybrid functional/6-311++G (d,p) basis-set. The NMR (1H and 13C) isotropic chemical shift values of the titled molecule (TMS as reference) was examined through gauge-invariant-atomic orbital (GIAO) process in DMSO‑d6 polar solvent using above similar basis set, then was correlated with the experimental outcomes. All the findings of DHAQ molecule correlated very well with each other. Reduced Density Gradients (RDG Scatter plot) give an evidence of various non-covalent intramolecular interactions inside molecule. ELF and LOL analysis proof a chemical association of molecules. It also reveals the main localization & delocalization of boding and non-bonding electrons within molecule. An in-silico ADMET profiles (absorption, distribution, metabolism, excretion, and toxicity), bioactivity score, and drug-likeness (based on the Lipinski rules of five) of 1,8 DHAQ molecule was executed via various computational online server tools. This study predicts that titled molecule have noble physicochemical and pharmacokinetic properties. Furthermore, the inhibitory nature of the DHAQ molecule has estimated by means of molecular docking analysis using various selected target proteins. The molecular docking is an effective computational analysis in estimating the binding affinity and binding sites of ligand together with the target proteins, which is much effective for future structure-based drug designing. Thus, the formation of numerous hydrogen bonds and docked binding affinities depicts that hydroxy-substituted Anthraquinone might serve as main structure for the development of upcoming drugs. As a result, this effort provide a summary of the chemistry, biology, and toxicology of 1,8 DHAQ molecule, focusing on innovative drugs discovery for treatment of various cancer diseases in pharmaceutical industries." @default.
• W4366992857 created "2023-04-27" @default.
• W4366992857 creator A5019841098 @default.
• W4366992857 creator A5078484763 @default.
• W4366992857 date "2023-04-01" @default.
• W4366992857 modified "2023-09-27" @default.
• W4366992857 title "Spectral, quantum chemical, biological activity, and molecular docking analysis of 1,8-dihydroxyanthraquinone: A target drug exploration" @default.
• W4366992857 cites W1698844974 @default.
• W4366992857 cites W1982691983 @default.
• W4366992857 cites W1989447305 @default.
• W4366992857 cites W2000189060 @default.
• W4366992857 cites W2023157905 @default.
• W4366992857 cites W2029667189 @default.
• W4366992857 cites W2038583777 @default.
• W4366992857 cites W2040253592 @default.
• W4366992857 cites W2053663403 @default.
• W4366992857 cites W2056003733 @default.
• W4366992857 cites W2058447128 @default.
• W4366992857 cites W2074939898 @default.
• W4366992857 cites W2080541620 @default.
• W4366992857 cites W2090152786 @default.
• W4366992857 cites W2104919283 @default.
• W4366992857 cites W2132525235 @default.
• W4366992857 cites W2152503709 @default.
• W4366992857 cites W2156073214 @default.
• W4366992857 cites W2313040843 @default.
• W4366992857 cites W2343168800 @default.
• W4366992857 cites W2344425030 @default.
• W4366992857 cites W2593436234 @default.
• W4366992857 cites W2606366500 @default.
• W4366992857 cites W2801223332 @default.
• W4366992857 cites W2942547926 @default.
• W4366992857 cites W3000718067 @default.
• W4366992857 cites W3014450610 @default.
• W4366992857 cites W3162382541 @default.
• W4366992857 cites W3173537683 @default.
• W4366992857 cites W3182055317 @default.
• W4366992857 cites W3212389031 @default.
• W4366992857 cites W36005772 @default.
• W4366992857 cites W4205225666 @default.
• W4366992857 cites W4206076194 @default.
• W4366992857 cites W4210755921 @default.
• W4366992857 cites W4211027390 @default.
• W4366992857 cites W4226043756 @default.
• W4366992857 cites W4242372416 @default.
• W4366992857 cites W4256662163 @default.
• W4366992857 doi "https://doi.org/10.1016/j.matpr.2023.04.230" @default.
• W4366992857 hasPublicationYear "2023" @default.
• W4366992857 type Work @default.
• W4366992857 citedByCount "1" @default.
• W4366992857 countsByYear W43669928572023 @default.
• W4366992857 crossrefType "journal-article" @default.
• W4366992857 hasAuthorship W4366992857A5019841098 @default.
• W4366992857 hasAuthorship W4366992857A5078484763 @default.
• W4366992857 hasConcept C104317684 @default.
• W4366992857 hasConcept C111429119 @default.
• W4366992857 hasConcept C147597530 @default.
• W4366992857 hasConcept C147789679 @default.
• W4366992857 hasConcept C152365726 @default.
• W4366992857 hasConcept C159110408 @default.
• W4366992857 hasConcept C178790620 @default.
• W4366992857 hasConcept C185592680 @default.
• W4366992857 hasConcept C202751555 @default.
• W4366992857 hasConcept C2775905019 @default.
• W4366992857 hasConcept C32909587 @default.
• W4366992857 hasConcept C41685203 @default.
• W4366992857 hasConcept C41847442 @default.
• W4366992857 hasConcept C55493867 @default.
• W4366992857 hasConcept C69366308 @default.
• W4366992857 hasConcept C71924100 @default.
• W4366992857 hasConceptScore W4366992857C104317684 @default.
• W4366992857 hasConceptScore W4366992857C111429119 @default.
• W4366992857 hasConceptScore W4366992857C147597530 @default.
• W4366992857 hasConceptScore W4366992857C147789679 @default.
• W4366992857 hasConceptScore W4366992857C152365726 @default.
• W4366992857 hasConceptScore W4366992857C159110408 @default.
• W4366992857 hasConceptScore W4366992857C178790620 @default.
• W4366992857 hasConceptScore W4366992857C185592680 @default.
• W4366992857 hasConceptScore W4366992857C202751555 @default.
• W4366992857 hasConceptScore W4366992857C2775905019 @default.
• W4366992857 hasConceptScore W4366992857C32909587 @default.
• W4366992857 hasConceptScore W4366992857C41685203 @default.
• W4366992857 hasConceptScore W4366992857C41847442 @default.
• W4366992857 hasConceptScore W4366992857C55493867 @default.
• W4366992857 hasConceptScore W4366992857C69366308 @default.
• W4366992857 hasConceptScore W4366992857C71924100 @default.
• W4366992857 hasLocation W43669928571 @default.
• W4366992857 hasOpenAccess W4366992857 @default.
• W4366992857 hasPrimaryLocation W43669928571 @default.
• W4366992857 hasRelatedWork W2141300353 @default.
• W4366992857 hasRelatedWork W2493141763 @default.
• W4366992857 hasRelatedWork W2529451539 @default.
• W4366992857 hasRelatedWork W2586096628 @default.
• W4366992857 hasRelatedWork W2804603998 @default.
• W4366992857 hasRelatedWork W3127851518 @default.
• W4366992857 hasRelatedWork W3206842052 @default.
• W4366992857 hasRelatedWork W4200136497 @default.
• W4366992857 hasRelatedWork W4241547689 @default.
• W4366992857 hasRelatedWork W4385441743 @default.
• W4366992857 isParatext "false" @default.

• next