FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4382602852> ?p ?o ?g. }

• W4382602852 endingPage "100262" @default.
• W4382602852 startingPage "100262" @default.
• W4382602852 abstract "The optimized structure of, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose [2DMNCAG] known by its chemical name streptozotocin, is interpreted in the current theoretical work by vibrational assignments that were theoretically evaluated. Density functional theory was implemented to analyze the vibrational band intensity and fundamental frequencies using the B3LYP standard approach in combination with the 6-311G(d,p) basis set. The 2DMNCAG spectroscopic calculations are confirmed by using Gaussian 09 to optimize the structure, and bond parameter analysis. Molecular electrostatic potential (MESP) is used to determine the molecule's three-dimensional charge circulation area as well as its electrophilic and nucleophilic sites. The compound's stability and chemical reactivity depend on Frontier molecular orbitals. Bonding interlinkage of the fragments is done through Natural bonding orbitals (NBO). The Non-linear response properties are analysed. Using the wavefunction analysis, the compound bonding zones and weak interaction has been analysed. The absorption spectra were computationally evaluated using UV-Vis spectra with various green solvents. The molecular interactions are predicted through Hiershfeld surface analysis . The molecule's chemical shifts were estimated using the gauge-independent atomic orbital (GIAO) approach using nuclear magnetic resonance spectroscopy. The AUTODOCK program is used to perform protein-ligand binding with specific proteins which have already been processed in Tumor cells." @default.
• W4382602852 created "2023-06-30" @default.
• W4382602852 creator A5003653078 @default.
• W4382602852 creator A5004131969 @default.
• W4382602852 creator A5008573670 @default.
• W4382602852 creator A5019450099 @default.
• W4382602852 creator A5051250982 @default.
• W4382602852 creator A5088461920 @default.
• W4382602852 date "2023-12-01" @default.
• W4382602852 modified "2023-10-01" @default.
• W4382602852 title "Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent." @default.
• W4382602852 cites W1971543461 @default.
• W4382602852 cites W1978277432 @default.
• W4382602852 cites W1979188536 @default.
• W4382602852 cites W1986476662 @default.
• W4382602852 cites W1994577989 @default.
• W4382602852 cites W2003850441 @default.
• W4382602852 cites W2014163689 @default.
• W4382602852 cites W2044206814 @default.
• W4382602852 cites W2058574018 @default.
• W4382602852 cites W2066487093 @default.
• W4382602852 cites W2088012387 @default.
• W4382602852 cites W2088207005 @default.
• W4382602852 cites W2088702507 @default.
• W4382602852 cites W2093340456 @default.
• W4382602852 cites W2107266724 @default.
• W4382602852 cites W2124663059 @default.
• W4382602852 cites W2132525235 @default.
• W4382602852 cites W2143981217 @default.
• W4382602852 cites W2149004512 @default.
• W4382602852 cites W2167310457 @default.
• W4382602852 cites W2473888065 @default.
• W4382602852 cites W2763904134 @default.
• W4382602852 cites W2766218497 @default.
• W4382602852 cites W2775076469 @default.
• W4382602852 cites W2782472988 @default.
• W4382602852 cites W2913475563 @default.
• W4382602852 cites W2978196987 @default.
• W4382602852 cites W3003526695 @default.
• W4382602852 cites W3015772759 @default.
• W4382602852 cites W3127916127 @default.
• W4382602852 cites W3155581482 @default.
• W4382602852 cites W3168436232 @default.
• W4382602852 cites W4220652011 @default.
• W4382602852 cites W4294718885 @default.
• W4382602852 cites W4317358046 @default.
• W4382602852 cites W4318949993 @default.
• W4382602852 doi "https://doi.org/10.1016/j.chphi.2023.100262" @default.
• W4382602852 hasPublicationYear "2023" @default.
• W4382602852 type Work @default.
• W4382602852 citedByCount "0" @default.
• W4382602852 crossrefType "journal-article" @default.
• W4382602852 hasAuthorship W4382602852A5003653078 @default.
• W4382602852 hasAuthorship W4382602852A5004131969 @default.
• W4382602852 hasAuthorship W4382602852A5008573670 @default.
• W4382602852 hasAuthorship W4382602852A5019450099 @default.
• W4382602852 hasAuthorship W4382602852A5051250982 @default.
• W4382602852 hasAuthorship W4382602852A5088461920 @default.
• W4382602852 hasBestOaLocation W43826028521 @default.
• W4382602852 hasConcept C121332964 @default.
• W4382602852 hasConcept C130188946 @default.
• W4382602852 hasConcept C139358910 @default.
• W4382602852 hasConcept C147120987 @default.
• W4382602852 hasConcept C147597530 @default.
• W4382602852 hasConcept C152365726 @default.
• W4382602852 hasConcept C178790620 @default.
• W4382602852 hasConcept C185592680 @default.
• W4382602852 hasConcept C189394030 @default.
• W4382602852 hasConcept C32909587 @default.
• W4382602852 hasConcept C62520636 @default.
• W4382602852 hasConcept C65956243 @default.
• W4382602852 hasConceptScore W4382602852C121332964 @default.
• W4382602852 hasConceptScore W4382602852C130188946 @default.
• W4382602852 hasConceptScore W4382602852C139358910 @default.
• W4382602852 hasConceptScore W4382602852C147120987 @default.
• W4382602852 hasConceptScore W4382602852C147597530 @default.
• W4382602852 hasConceptScore W4382602852C152365726 @default.
• W4382602852 hasConceptScore W4382602852C178790620 @default.
• W4382602852 hasConceptScore W4382602852C185592680 @default.
• W4382602852 hasConceptScore W4382602852C189394030 @default.
• W4382602852 hasConceptScore W4382602852C32909587 @default.
• W4382602852 hasConceptScore W4382602852C62520636 @default.
• W4382602852 hasConceptScore W4382602852C65956243 @default.
• W4382602852 hasLocation W43826028521 @default.
• W4382602852 hasOpenAccess W4382602852 @default.
• W4382602852 hasPrimaryLocation W43826028521 @default.
• W4382602852 hasRelatedWork W2026932304 @default.
• W4382602852 hasRelatedWork W2327855483 @default.
• W4382602852 hasRelatedWork W2795882253 @default.
• W4382602852 hasRelatedWork W2945639347 @default.
• W4382602852 hasRelatedWork W3106974808 @default.
• W4382602852 hasRelatedWork W3110944556 @default.
• W4382602852 hasRelatedWork W4205201584 @default.
• W4382602852 hasRelatedWork W4206001248 @default.
• W4382602852 hasRelatedWork W4283327976 @default.
• W4382602852 hasRelatedWork W2016562941 @default.
• W4382602852 hasVolume "7" @default.
• W4382602852 isParatext "false" @default.

• next