Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Radia Mahboub"'
Autor:
Radia Mahboub
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 1, Pp 33-38 (2021)
We have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare t
Externí odkaz:
https://doaj.org/article/bf4901082fcc44319253800f0732c029
Autor:
Radia Mahboub
Publikováno v:
Molecular Simulation. 46:207-212
We investigated the reactivity of some para-substitued Schiff bases by performing quantum chemical calculations using the density functional theory method. First, we employed this method to...
Autor:
Radia Mahboub
Publikováno v:
Journal of biomolecular structuredynamics. 40(23)
We investigated the interaction of some 1,2,4-triazoles derivatives: 4-amino-3-methylthio-5-phenyl-4H-1,2,4-triazole 1, 4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol 2 A, 4-amino-5-phenyl-2H-1,2,4-tri...
Autor:
Radia Mahboub
Publikováno v:
SN Applied Sciences. 2
We investigated the reactivity of the Schiff base GO289 2, and 5-bromo-4-formylguaiacol 1 by performing quantum chemical calculations using the density functional theory method. First, we employed this method to predict the reliable orbital molecular
Autor:
Samira Louhibi, Radia Mahboub
Publikováno v:
International Letters of Chemistry, Physics and Astronomy. 64:34-44
In the present work, we describe and characterized the molecular structure and molecular orbital of Cu (His)Cl2 by two methods: molecular mechanic and semi-empirical PM3 simulations. First, we determine the geometry structural properties of the Cu (H
Autor:
Radia Mahboub
Publikováno v:
International Letters of Chemistry, Physics and Astronomy. 13:132-146
The present work describes the solvation effect on the trans-xylomollin conformation. We have studied the trans-xylomollin conformations with the distance restraints using simulation calculations. Distance Restraint Molecular Dynamic (DR-MD) and Dist
Autor:
Radia Mahboub
Publikováno v:
International Letters of Chemistry, Physics and Astronomy. 5:46-58
The present work describes the comparative study of the trans- and the cis-xylomollin structures. We have determined the two bridgehead H5 and H9 configurations using simulation calculations for both trans- and cis- distereoisomers. Molecular Dynamic
Autor:
Radia Mahboub
Publikováno v:
Comptes Rendus Chimie. 14:476-482
Dans ce travail, nous présentons des résultats concernant les différentes applications du gaz carbonique (CO2) supercritique dans la synthèse organique et en pharmacologie. Nous indiquons également l’intérêt d’obtenir des molécules organi
Autor:
Radia Mahboub, Faiza Memmou
Publikováno v:
Natural product research. 29(10)
In this work, we report the antioxidant and free radical scavenging activity of 6-bromoeugenol and eugenol. EC50, the concentration providing 50% inhibition, is calculated and the antioxidant activity index (AAI) is evaluated. The antioxidant activit
Autor:
Radia Mahboub
Publikováno v:
Advances in Chemistry, Vol 2014 (2014)
We investigated the conformational structure of eugenol and eugenyl acetate under torsional angle effect by performing semiempirical calculations using AM1 and PM3 methods. From these calculations, we have evaluated the strain energy of conformationa