FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3175277323> ?p ?o ?g. }

• W3175277323 endingPage "130932" @default.
• W3175277323 startingPage "130932" @default.
• W3175277323 abstract "• Experimental spectra (UV-Vis, 1 H and 13 C NMR) of 3-PPIA were done and compared. • PED, MEP surface, ELF diagram, and NLO analysis were achieved successfully. • FMO and UV-Vis, NBO, NHO, and Population analysis studies were done. • Hirshfeld surface analysis and thermodynamic parameters (G, H, S) were analyzed. • Docking with two Receptors was done with -6.6 and -6.2 kcal/mol binding energy. 3-pyridine propionic acid (3-PPIA) was studied experimentally by UV-Vis, 1 H NMR, 13 C NMR spectroscopy and Quantum computationally by density functional theory approach. The B3LYP/6–311++G(d,p) basis set used to get the optimized structure, vibrational frequencies, and other various parameters. Calculated bond lengths and angles were compared with the experimental bond lengths and Bond angle Parameters. 3D Hirshfeld surface and 2D fingerprint plots were drawn by using Crystal Explorer software. The HOMO/LUMO energy gap results indicated that, adequate charge transfer was happening within the molecule. ELF was drawn to find the degree of relative localization of electrons. The NBO analysis was done to study donor and acceptor interactions. The MEP surface was drawn in 3-D colour coding and Fukui functions were analyzed to find possible sites to attack by different substituents. TD-DFT method and PCM solvent model was employed for electronic property analysis such as UV-Vis (in gas phase, ethanol and DMSO) and compared with the experimental UV-Vis spectra done in DMSO and Methanol. 2D Hirshfeld surface was drawn to study intermolecular interactions in detail and 2D finger print plots were drawn for analysis of percentage of interaction in between atoms, it revealed that 3-PPIA was stabilized mainly by formation of H—H/H—O/C—H contacts. The drug-likeness study was carried out on the ligand molecule and its derivatives, indicated drug like nature of 3-PPIA. Molecular docking was done to study interaction between ligand and proteins with two protein receptors 4JIR and 5OUO , and found binding energies -6.6 and -6.2 kcal/mol, showed to have potential application in the medical field. This study could be used in the future for further development of pharmacological active based on 3-pyridinepropionic acid." @default.
• W3175277323 created "2021-07-05" @default.
• W3175277323 creator A5002614905 @default.
• W3175277323 creator A5019507873 @default.
• W3175277323 creator A5031804581 @default.
• W3175277323 creator A5048225665 @default.
• W3175277323 creator A5051250982 @default.
• W3175277323 creator A5067564006 @default.
• W3175277323 creator A5071034196 @default.
• W3175277323 date "2021-11-01" @default.
• W3175277323 modified "2023-10-01" @default.
• W3175277323 title "Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid" @default.
• W3175277323 cites W1963667788 @default.
• W3175277323 cites W1965173894 @default.
• W3175277323 cites W1971251199 @default.
• W3175277323 cites W1977677529 @default.
• W3175277323 cites W1982520748 @default.
• W3175277323 cites W1988010020 @default.
• W3175277323 cites W1988982985 @default.
• W3175277323 cites W1998847568 @default.
• W3175277323 cites W2003850441 @default.
• W3175277323 cites W2009771981 @default.
• W3175277323 cites W2010987020 @default.
• W3175277323 cites W2012488984 @default.
• W3175277323 cites W2021740006 @default.
• W3175277323 cites W2024315847 @default.
• W3175277323 cites W2042397184 @default.
• W3175277323 cites W2047937197 @default.
• W3175277323 cites W2063138517 @default.
• W3175277323 cites W2065173768 @default.
• W3175277323 cites W2067718414 @default.
• W3175277323 cites W2069223543 @default.
• W3175277323 cites W2069537362 @default.
• W3175277323 cites W2079763430 @default.
• W3175277323 cites W2103084155 @default.
• W3175277323 cites W2105668062 @default.
• W3175277323 cites W2119728857 @default.
• W3175277323 cites W2132525235 @default.
• W3175277323 cites W2132629607 @default.
• W3175277323 cites W2151661705 @default.
• W3175277323 cites W2232225875 @default.
• W3175277323 cites W2413038296 @default.
• W3175277323 cites W2440833728 @default.
• W3175277323 cites W2593436234 @default.
• W3175277323 cites W2596596249 @default.
• W3175277323 cites W2792472872 @default.
• W3175277323 cites W2911463832 @default.
• W3175277323 cites W2914097328 @default.
• W3175277323 cites W3047101741 @default.
• W3175277323 doi "https://doi.org/10.1016/j.molstruc.2021.130932" @default.
• W3175277323 hasPublicationYear "2021" @default.
• W3175277323 type Work @default.
• W3175277323 sameAs 3175277323 @default.
• W3175277323 citedByCount "9" @default.
• W3175277323 countsByYear W31752773232021 @default.
• W3175277323 countsByYear W31752773232022 @default.
• W3175277323 countsByYear W31752773232023 @default.
• W3175277323 crossrefType "journal-article" @default.
• W3175277323 hasAuthorship W3175277323A5002614905 @default.
• W3175277323 hasAuthorship W3175277323A5019507873 @default.
• W3175277323 hasAuthorship W3175277323A5031804581 @default.
• W3175277323 hasAuthorship W3175277323A5048225665 @default.
• W3175277323 hasAuthorship W3175277323A5051250982 @default.
• W3175277323 hasAuthorship W3175277323A5067564006 @default.
• W3175277323 hasAuthorship W3175277323A5071034196 @default.
• W3175277323 hasConcept C111429119 @default.
• W3175277323 hasConcept C112887158 @default.
• W3175277323 hasConcept C130188946 @default.
• W3175277323 hasConcept C14158195 @default.
• W3175277323 hasConcept C147597530 @default.
• W3175277323 hasConcept C147789679 @default.
• W3175277323 hasConcept C152365726 @default.
• W3175277323 hasConcept C166950319 @default.
• W3175277323 hasConcept C178790620 @default.
• W3175277323 hasConcept C185592680 @default.
• W3175277323 hasConcept C193547582 @default.
• W3175277323 hasConcept C32909587 @default.
• W3175277323 hasConcept C63385615 @default.
• W3175277323 hasConcept C65956243 @default.
• W3175277323 hasConcept C8010536 @default.
• W3175277323 hasConceptScore W3175277323C111429119 @default.
• W3175277323 hasConceptScore W3175277323C112887158 @default.
• W3175277323 hasConceptScore W3175277323C130188946 @default.
• W3175277323 hasConceptScore W3175277323C14158195 @default.
• W3175277323 hasConceptScore W3175277323C147597530 @default.
• W3175277323 hasConceptScore W3175277323C147789679 @default.
• W3175277323 hasConceptScore W3175277323C152365726 @default.
• W3175277323 hasConceptScore W3175277323C166950319 @default.
• W3175277323 hasConceptScore W3175277323C178790620 @default.
• W3175277323 hasConceptScore W3175277323C185592680 @default.
• W3175277323 hasConceptScore W3175277323C193547582 @default.
• W3175277323 hasConceptScore W3175277323C32909587 @default.
• W3175277323 hasConceptScore W3175277323C63385615 @default.
• W3175277323 hasConceptScore W3175277323C65956243 @default.
• W3175277323 hasConceptScore W3175277323C8010536 @default.
• W3175277323 hasLocation W31752773231 @default.
• W3175277323 hasOpenAccess W3175277323 @default.
• W3175277323 hasPrimaryLocation W31752773231 @default.

• next