| dc.creator |
Essassi, El Mokhtar |
|
| dc.creator |
UCUN, Fatih |
|
| dc.creator |
SERT, YUSUF |
|
| dc.creator |
ŞEN, FATİH |
|
| dc.creator |
Lahmidi, Sanae |
|
| dc.creator |
Magued, Joel T. |
|
| dc.date |
2021-07-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T11:15:32Z |
|
| dc.date.available |
2021-12-03T11:15:32Z |
|
| dc.identifier |
16277361-6af6-46c7-8b79-fe59fff39379 |
|
| dc.identifier |
10.1016/j.molstruc.2021.130198 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/16277361-6af6-46c7-8b79-fe59fff39379/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/90107 |
|
| dc.description |
A new heterocyclic system namely 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate (C15H12N6O center dot H2O), was investigated in three main steps: synthesis, characterization and DFT calculations. The structure was determined by single-crystal X-ray diffraction (SCXRD) at 120 K. The FT-IR spectrum in solid state are reported for the 4000-400 cm(-1) region. Quantum mechanical modeling studies on the molecular structure and vibrational spectrum of the title compound have been carried out by the DFT/B3LYP method using a 6-311 ++ G (d, p) basis set. The relationship between X-ray and DFT geometry has a good linear correlation since the value is close to + 1 (R-2 similar to 0.99).The FT-IR spectrum is also compatible with DFT-IR spectrum. Analysis of the molecular docking showed that the compound is cogent alpha-glucosidase inhibitor. (C) 2021 Elsevier B.V. All rights reserved. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
A research on structural vibrational, surface characterization of 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate: SCXRD, FT-IR, MEP, Hirshfeld and molecular docking studies |
|
| dc.type |
info:eu-repo/semantics/article |
|