Молимо вас користите овај идентификатор за цитирање или овај линк до ове ставке:
https://open.uns.ac.rs/handle/123456789/2273
Назив: | 4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties | Аутори: | Mary S. Al-Abdullah E. Aljohar H. Narayana B. Nayak P. Sarojini B. Armaković, Stevan Alsenoy C. El-Emam A. |
Датум издавања: | 1-јан-2018 | Часопис: | Journal of the Serbian Chemical Society | Сажетак: | © 2018 Serbian Chemical Society. All rights reserved. The FT-IR and FT-Raman spectra of 4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid were recorded. The vibrational wave numbers were computed by DFT quantum chemical calculations and the vibrational assignments were realized using the 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 were performed by mapping the average local ionization energies (ALIE) to the electron density surface. Furthermore, determination of possible reactive centres of title molecule was realized by calculation of the Fukui functions. Intramolecular non-covalent interactions were also determined and visualized. In addition, prediction of molecule sites possibly prone to autoxidation was performed by calculation of the 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 title ligand compound forms a stable complex with insulin receptor kinase and gives a binding affinity of -10.2 kcal∗ mol-1. | URI: | https://open.uns.ac.rs/handle/123456789/2273 | ISSN: | 03525139 | DOI: | 10.2298/JSC170103056M |
Налази се у колекцијама: | PMF Publikacije/Publications |
Приказати целокупан запис ставки
SCOPUSTM
Навођења
4
проверено 03.05.2024.
Преглед/и станица
23
Протекла недеља
9
9
Протекли месец
0
0
проверено 10.05.2024.
Google ScholarTM
Проверите
Алт метрика
Ставке на DSpace-у су заштићене ауторским правима, са свим правима задржаним, осим ако није другачије назначено.