FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4380318109> ?p ?o ?g. }

• W4380318109 endingPage "125305" @default.
• W4380318109 startingPage "125305" @default.
• W4380318109 abstract "An important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule of water bound to ZnII. It arrests degradation of HCur to a considerable extent that was realized by taking it in phosphate buffer and in biological milieu. The structure was obtained by DFT calculations. Stable adduct formation was identified between optimized structures of HCur and [Zn(Cur)] with DNA (PDB ID: 1BNA) through experiments validated with multiscale modeling approach. Molecular docking studies provide 2D and 3D representations of binding of HCur and [Zn(Cur)] through different non-covalent interactions with the nucleotides of the chosen DNA. Through molecular dynamics simulation, a detailed understanding of binding pattern and key structural characteristics of the generated DNA-complex was obtained following analysis by RMSD, RMSF, radius of gyration, SASA and aspects like formation of hydrogen bonds. Experimental studies provide binding constants for [Zn(Cur)] with calf thymus DNA at 25 °C that effectively helps one to realize its high affinity towards DNA. In the absence of an experimental binding study of HCur with DNA, owing to its tendency to degrade in solution, a theoretical analysis of the binding of HCur to DNA is extremely helpful. Besides, both experimental and simulated binding of [Zn(Cur)] to DNA may be considered as a case of pseudo-binding of HCur to DNA. In a way, such studies on interaction with DNA helps one to identify HCur's affinity for cellular target DNA, not realized through experiments. The entire investigation is an understanding of experimental and theoretical approaches that has been compared continuously, being particularly useful when a molecule's interaction with a biological target cannot realized experimentally." @default.
• W4380318109 created "2023-06-13" @default.
• W4380318109 creator A5000549665 @default.
• W4380318109 creator A5028837743 @default.
• W4380318109 creator A5062653527 @default.
• W4380318109 date "2023-08-01" @default.
• W4380318109 modified "2023-10-16" @default.
• W4380318109 title "An insight into the mixed quantum mechanical-molecular dynamic simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations" @default.
• W4380318109 cites W1506756493 @default.
• W4380318109 cites W1789377903 @default.
• W4380318109 cites W1972179974 @default.
• W4380318109 cites W1972758026 @default.
• W4380318109 cites W1976194786 @default.
• W4380318109 cites W1976499671 @default.
• W4380318109 cites W1977191081 @default.
• W4380318109 cites W1981045787 @default.
• W4380318109 cites W1983649348 @default.
• W4380318109 cites W2001917313 @default.
• W4380318109 cites W2021832765 @default.
• W4380318109 cites W2023271753 @default.
• W4380318109 cites W2027336623 @default.
• W4380318109 cites W2033206373 @default.
• W4380318109 cites W2043995349 @default.
• W4380318109 cites W2054816505 @default.
• W4380318109 cites W2055505209 @default.
• W4380318109 cites W2060933041 @default.
• W4380318109 cites W2065732278 @default.
• W4380318109 cites W2065935900 @default.
• W4380318109 cites W2072175441 @default.
• W4380318109 cites W2076722361 @default.
• W4380318109 cites W2086634221 @default.
• W4380318109 cites W2095719702 @default.
• W4380318109 cites W2095744468 @default.
• W4380318109 cites W2103317611 @default.
• W4380318109 cites W2105668062 @default.
• W4380318109 cites W2106824077 @default.
• W4380318109 cites W2132525235 @default.
• W4380318109 cites W2142827270 @default.
• W4380318109 cites W2143981217 @default.
• W4380318109 cites W2151300092 @default.
• W4380318109 cites W2165526004 @default.
• W4380318109 cites W2222918417 @default.
• W4380318109 cites W2407301083 @default.
• W4380318109 cites W2460280493 @default.
• W4380318109 cites W2549535358 @default.
• W4380318109 cites W2559115459 @default.
• W4380318109 cites W2585598886 @default.
• W4380318109 cites W2770366482 @default.
• W4380318109 cites W2888831930 @default.
• W4380318109 cites W2895173528 @default.
• W4380318109 cites W2911852956 @default.
• W4380318109 cites W2962647339 @default.
• W4380318109 cites W2972100969 @default.
• W4380318109 cites W3037312018 @default.
• W4380318109 cites W3040176327 @default.
• W4380318109 cites W3043954734 @default.
• W4380318109 cites W3119928900 @default.
• W4380318109 cites W3144642009 @default.
• W4380318109 cites W3152718647 @default.
• W4380318109 cites W3167804584 @default.
• W4380318109 cites W3168436232 @default.
• W4380318109 cites W3173916008 @default.
• W4380318109 cites W3216420519 @default.
• W4380318109 cites W4211217388 @default.
• W4380318109 cites W4287379347 @default.
• W4380318109 doi "https://doi.org/10.1016/j.ijbiomac.2023.125305" @default.
• W4380318109 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37315676" @default.
• W4380318109 hasPublicationYear "2023" @default.
• W4380318109 type Work @default.
• W4380318109 citedByCount "2" @default.
• W4380318109 countsByYear W43803181092023 @default.
• W4380318109 crossrefType "journal-article" @default.
• W4380318109 hasAuthorship W4380318109A5000549665 @default.
• W4380318109 hasAuthorship W4380318109A5028837743 @default.
• W4380318109 hasAuthorship W4380318109A5062653527 @default.
• W4380318109 hasConcept C112887158 @default.
• W4380318109 hasConcept C147597530 @default.
• W4380318109 hasConcept C159110408 @default.
• W4380318109 hasConcept C168568712 @default.
• W4380318109 hasConcept C178790620 @default.
• W4380318109 hasConcept C185592680 @default.
• W4380318109 hasConcept C32909587 @default.
• W4380318109 hasConcept C41685203 @default.
• W4380318109 hasConcept C521977710 @default.
• W4380318109 hasConcept C552990157 @default.
• W4380318109 hasConcept C55493867 @default.
• W4380318109 hasConcept C59593255 @default.
• W4380318109 hasConcept C65556437 @default.
• W4380318109 hasConcept C71240020 @default.
• W4380318109 hasConcept C71924100 @default.
• W4380318109 hasConcept C8010536 @default.
• W4380318109 hasConceptScore W4380318109C112887158 @default.
• W4380318109 hasConceptScore W4380318109C147597530 @default.
• W4380318109 hasConceptScore W4380318109C159110408 @default.
• W4380318109 hasConceptScore W4380318109C168568712 @default.
• W4380318109 hasConceptScore W4380318109C178790620 @default.
• W4380318109 hasConceptScore W4380318109C185592680 @default.
• W4380318109 hasConceptScore W4380318109C32909587 @default.

• next