Matches in SemOpenAlex for { <https://semopenalex.org/work/W2621381504> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2621381504 endingPage "300" @default.
- W2621381504 startingPage "292" @default.
- W2621381504 abstract "The Azathioprine is used as anticancer agent. Azathioprine is chemically called 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine (6M4N5P). The vibrational analysis of the 6M4N5P compound was carried out by using FT-IR and FT-Raman spectroscopic techniques and compared with aspects. The optimized geometry, frequency and intensity of the vibrational bands of 6M4N5P were obtained from the HF and DFT methods with 6-31G (d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occur within the molecule. MEP (Molecular Electrostatic Potential) is very useful in the investigation of the charge distributions and molecular structure. The molecule orbital contributions were determined by using the total density of states (TDOS). A molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 6M4N5P in the active site of Rac1-Receptor." @default.
- W2621381504 created "2017-06-09" @default.
- W2621381504 creator A5006350055 @default.
- W2621381504 creator A5067029534 @default.
- W2621381504 creator A5069904253 @default.
- W2621381504 date "2017-10-01" @default.
- W2621381504 modified "2023-09-26" @default.
- W2621381504 title "Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine" @default.
- W2621381504 cites W2026249150 @default.
- W2621381504 cites W2027182172 @default.
- W2621381504 cites W2041912765 @default.
- W2621381504 cites W2042517746 @default.
- W2621381504 cites W2043587021 @default.
- W2621381504 cites W2052296178 @default.
- W2621381504 cites W2062057790 @default.
- W2621381504 cites W2074758464 @default.
- W2621381504 cites W2082076738 @default.
- W2621381504 cites W2095254600 @default.
- W2621381504 cites W2097641261 @default.
- W2621381504 cites W2106824077 @default.
- W2621381504 cites W2158267391 @default.
- W2621381504 cites W4230660587 @default.
- W2621381504 cites W4231649355 @default.
- W2621381504 doi "https://doi.org/10.1016/j.molstruc.2017.05.136" @default.
- W2621381504 hasPublicationYear "2017" @default.
- W2621381504 type Work @default.
- W2621381504 sameAs 2621381504 @default.
- W2621381504 citedByCount "12" @default.
- W2621381504 countsByYear W26213815042019 @default.
- W2621381504 countsByYear W26213815042020 @default.
- W2621381504 countsByYear W26213815042021 @default.
- W2621381504 countsByYear W26213815042022 @default.
- W2621381504 countsByYear W26213815042023 @default.
- W2621381504 crossrefType "journal-article" @default.
- W2621381504 hasAuthorship W2621381504A5006350055 @default.
- W2621381504 hasAuthorship W2621381504A5067029534 @default.
- W2621381504 hasAuthorship W2621381504A5069904253 @default.
- W2621381504 hasConcept C120665830 @default.
- W2621381504 hasConcept C121332964 @default.
- W2621381504 hasConcept C130188946 @default.
- W2621381504 hasConcept C139358910 @default.
- W2621381504 hasConcept C14158195 @default.
- W2621381504 hasConcept C147597530 @default.
- W2621381504 hasConcept C147789679 @default.
- W2621381504 hasConcept C152365726 @default.
- W2621381504 hasConcept C178790620 @default.
- W2621381504 hasConcept C185592680 @default.
- W2621381504 hasConcept C193547582 @default.
- W2621381504 hasConcept C2780263894 @default.
- W2621381504 hasConcept C2780639532 @default.
- W2621381504 hasConcept C32909587 @default.
- W2621381504 hasConcept C40003534 @default.
- W2621381504 hasConcept C65956243 @default.
- W2621381504 hasConcept C8010536 @default.
- W2621381504 hasConcept C87906975 @default.
- W2621381504 hasConceptScore W2621381504C120665830 @default.
- W2621381504 hasConceptScore W2621381504C121332964 @default.
- W2621381504 hasConceptScore W2621381504C130188946 @default.
- W2621381504 hasConceptScore W2621381504C139358910 @default.
- W2621381504 hasConceptScore W2621381504C14158195 @default.
- W2621381504 hasConceptScore W2621381504C147597530 @default.
- W2621381504 hasConceptScore W2621381504C147789679 @default.
- W2621381504 hasConceptScore W2621381504C152365726 @default.
- W2621381504 hasConceptScore W2621381504C178790620 @default.
- W2621381504 hasConceptScore W2621381504C185592680 @default.
- W2621381504 hasConceptScore W2621381504C193547582 @default.
- W2621381504 hasConceptScore W2621381504C2780263894 @default.
- W2621381504 hasConceptScore W2621381504C2780639532 @default.
- W2621381504 hasConceptScore W2621381504C32909587 @default.
- W2621381504 hasConceptScore W2621381504C40003534 @default.
- W2621381504 hasConceptScore W2621381504C65956243 @default.
- W2621381504 hasConceptScore W2621381504C8010536 @default.
- W2621381504 hasConceptScore W2621381504C87906975 @default.
- W2621381504 hasLocation W26213815041 @default.
- W2621381504 hasOpenAccess W2621381504 @default.
- W2621381504 hasPrimaryLocation W26213815041 @default.
- W2621381504 hasRelatedWork W2026932304 @default.
- W2621381504 hasRelatedWork W2057288911 @default.
- W2621381504 hasRelatedWork W2065388241 @default.
- W2621381504 hasRelatedWork W2768245790 @default.
- W2621381504 hasRelatedWork W2964528022 @default.
- W2621381504 hasRelatedWork W3110944556 @default.
- W2621381504 hasRelatedWork W3156424397 @default.
- W2621381504 hasRelatedWork W4220687131 @default.
- W2621381504 hasRelatedWork W4286496583 @default.
- W2621381504 hasRelatedWork W4313367535 @default.
- W2621381504 hasVolume "1146" @default.
- W2621381504 isParatext "false" @default.
- W2621381504 isRetracted "false" @default.
- W2621381504 magId "2621381504" @default.
- W2621381504 workType "article" @default.