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/Author (Mary, Sheena and Al-Abdullah, Ebtehal and Aljohar, Haya and Narayana, B. and Nayak, Prakash and Sarojini, B.K. and Armakovic, Stevan and Armakovic, Sanja and Alsenoy, Van and El-Emam, Ali)
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/Title ({4-[\(4-acetylphenyl\)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties})
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/Subject (The FT-IR and FT-Raman spectra of 4-[\(4-acetylphenyl\)amino]-2-methylidene-4-oxobutanoic acid were recorded. The vibrational wavenumbers were computed DFT quantum chemical calculations and the vibrational assignments were done using potential energy distribution. The theoretically predicted geometrical parameters were in agreement with the XRD data. Determination and visualization of molecule sites prone to electrophilic attacks has been performed by mapping of average local ionization energies \(ALIE\) to electron density surface. Further determination of possible reactive centres of title molecule has been done by calculation of Fukui functions. Intramolecular noncovalent interactions have also been determined and visualized. Prediction of molecule sites possibly prone to the autoxidation has also been done by calculations of bond dissociation energies \(BDE\), while the stability of the title molecule in water was assessed by calculation of radial distribution functions \(RDF\) obtained after molecular dynamics \(MD\) simulations. The docked ligand title compound forms a stable complex with IRK and gives a binding affinity of -10.2 kcal/mol.)
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/bibtex#2Fmonth (jan)
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{4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties}
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Sheena Mary
Ebtehal Al-Abdullah
Haya Aljohar
B. Narayana
Prakash Nayak
B. K. Sarojini
Stevan Armakovic
Sanja Armakovic
Van Alsenoy
Ali El-Emam
The FT-IR and FT-Raman spectra of 4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid were recorded. The vibrational wavenumbers were computed DFT quantum chemical calculations and the vibrational assignments were done using potential energy distribution. The theoretically predicted geometrical parameters were in agreement with the XRD data. Determination and visualization of molecule sites prone to electrophilic attacks has been performed by mapping of average local ionization energies (ALIE) to electron density surface. Further determination of possible reactive centres of title molecule has been done by calculation of Fukui functions. Intramolecular noncovalent interactions have also been determined and visualized. Prediction of molecule sites possibly prone to the autoxidation has also been done by calculations of bond dissociation energies (BDE), while the stability of the title molecule in water was assessed by calculation of radial distribution functions (RDF) obtained after molecular dynamics (MD) simulations. The docked ligand title compound forms a stable complex with IRK and gives a binding affinity of -10.2 kcal/mol.
10.2298/JSC170103056M
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Article
Sheena Mary
Ebtehal Al-Abdullah
Haya Aljohar
B. Narayana
Prakash Nayak
B. K. Sarojini
Stevan Armakovic
Sanja Armakovic
Van Alsenoy
Ali El-Emam
Mary2018
10.2298/JSC170103056M
:C$backslash$:/Users/Dekanski/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Mary et al. - 2018 - 4-(4-acetylphenyl)amino-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobi.pdf;:01_4463_5054.pdf:PDF
Journal of the Serbian Chemical Society
jan
01
1--18
{4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties}
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