Academic Journal
SYNTHESIS, CHARACTERIZATION, HIRSHFELD AND ADMET ESTIMATION STUDIES OF NOVEL 3-(2,4,6-TRIMETHYL-PHENYLAMINO)-BUT-2-ENOATE
| العنوان: | SYNTHESIS, CHARACTERIZATION, HIRSHFELD AND ADMET ESTIMATION STUDIES OF NOVEL 3-(2,4,6-TRIMETHYL-PHENYLAMINO)-BUT-2-ENOATE |
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| المؤلفون: | Loughzail, Mohamed, Etse, Koffi Senam, Guillermo, Zaragoza Verez, Touzani, Rachid, Moliterni, Anna, Tounsi, Abdessamad, Harrad, Mohamed Anouar |
| المصدر: | Chemistry Journal of Moldova, 19 (2), 83 - 92 (2024) |
| بيانات النشر: | Institute of Chemistry, Academy of Sciences of Moldova, 2024. |
| سنة النشر: | 2024 |
| مصطلحات موضوعية: | ADMET-Tox, Hirshfeld surface, monoclinic space, X-ray diffraction, β-enaminoester, Chemistry (all), Environmental Chemistry, Process Chemistry and Technology, Physical, chemical, mathematical & earth Sciences, Chemistry, Physique, chimie, mathématiques & sciences de la terre, Chimie |
| الوصف: | The title compound 3-(2,4,6-timethyl-phenylamino)-but-2-enoate was obtained by condensation reaction of ethyl acetoacetate and 2,4,6-trimethyl-phenylamine. X-ray structural analysis identified the structure of the synthetized β-enaminoester, NMR spectroscopy complemented it, and the structure stabilized by intramolecular interactions. The intermolecular contacts were further analysed by the mapping of contacts descriptors dnorm, de, di, the shape-by-Shape index and surface property by electrostatic potential mapped on the Hirshfeld surface (HS). Data from density functional theory (DFT) was compared to experimental results for this process. Global reactivity factors such electronegativity, chemical hardness, potential, and softness were calculated using DFT. The effects of the molecular environment were accessed by analysing the electrostatic potentials surface mapped over the HS and the 3D-topology of energy frameworks. As a potential bioactive molecule, the physicochemical and ADME-Tox predictions were performed suggesting that compound 3 could be considered as promising drug candidate. |
| نوع الوثيقة: | journal article http://purl.org/coar/resource_type/c_6501 article peer reviewed |
| اللغة: | English |
| Relation: | urn:issn:1857-1727; urn:issn:2345-1688 |
| DOI: | 10.19261/CJM.2024.1220 |
| URL الوصول: | https://orbi.uliege.be/handle/2268/327546 |
| Rights: | open access http://purl.org/coar/access_right/c_abf2 info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsorb.327546 |
| قاعدة البيانات: | ORBi |
| DOI: | 10.19261/CJM.2024.1220 |
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