Výsledky vyhledávání - "Marwa Manachou"

Akademický článek

An antibacterial lead identification of novel 1,3,4-oxadiazole derivatives based on molecular computer aided design approaches

Autor: Marwa Manachou, Ossama Daoui, Oussama Abchir, Rahma Dahmani, Souad Elkhattabi, Abdelouahid Samadi, Salah Belaidi, Samir Chtita

Publikováno v: Scientific African, Vol 23, Iss , Pp e02078- (2024)

Merging Density Functional Theory (DFT) with the Quantitative Structure-Activity Relationship (2D/3D-QSAR) modeling represents a promising avenue for exploring antibacterial activity and discovering potential drugs effective against both gram-positiv

Externí odkaz: https://doaj.org/article/b6557d26bc8f4ab880b72795395ae46f

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Structural characterization and QSAR modeling of 1,2,4-triazole derivatives as α-glucosidase inhibitors

Autor: Salima Boughdiri, Rahma Dahmani, Salah Belaidi, Marwa Manachou, Samir Chtita

Publikováno v: New Journal of Chemistry. 45:1253-1261

In order to identify potential new drugs that could be useful in preventing and treating diabetes, we benchmarked several exchange–correlation functionals and ab initio methods to accurately describe the structural, electronic and vibrational prope

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3d35c47ed93046d7162061c7cca076f0
https://doi.org/10.1039/d0nj05298a

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A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones

Autor: Zahia Houiene, Rim Gharbi, Marwa Manachou, Lotfi Belkhiri

Publikováno v: Theoretical Chemistry Accounts. 141

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b38cf1a5edf2c04bea1b5c011662f97f
https://doi.org/10.1007/s00214-022-02874-w

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Synthesis of new sulfamate linked 4-hydroxycoumarin conjugates as potent anti-α-amylase agents: In vitro approach coupled with molecular docking, DFT calculation and chemoinformatics prediction

Autor: Amine Assel, Amel Hajlaoui, Houda Lazrag, Marwa Manachou, Anis Romdhane, Jamil Kraiem, Hichem Ben Jannet

Publikováno v: Journal of Molecular Structure. 1271:134020

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ebfd8ee6b9291efbbb37fb173a0838b8
https://doi.org/10.1016/j.molstruc.2022.134020

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Experimental and theoretical study of quinoline derivatives obtained by slight modifications of the standard skraup reaction

Autor: Bachir Douara, Salima Boughdiri, Marwa Manachou, Naima Merabet, Lotfi Belkhiri

Publikováno v: Journal of Molecular Structure. 1193:416-428

In order to explore the role of glycerol in the Skraup reaction, in producing complex structure quinolines, synthesis of some quinoline-5-carboxylic acid glycerol esters from the commercially available anilines (3-aminobenzoic acid derivatives) has b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0540971951691874c0c97f3a22b53069
https://doi.org/10.1016/j.molstruc.2019.05.006

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Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]-[1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: A DFT study

Autor: Marwa Manachou, Christophe Morell, Salima Boughdiri, Henry Chermette

Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2019, 727, pp.95-104. ⟨10.1016/j.cplett.2019.04.054⟩

International audience; To shed more insight into the regioselectivities observed in the reactions between 3,5-diaminopyrazoles and N-acyl imidates or N-ethoxy imidate yielding the corresponding substituted pyrazolo[1,5-a]-[1,3,5] triazines or pyrazo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4f6e9a1f4d8c3cda6a61af66e7b28ad
https://doi.org/10.1016/j.cplett.2019.04.054

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Pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones derivatives as thymidine phosphorylase inhibitors: Structure, drug-like calculations and quantitative structure-activity relationships (QSAR) modeling

Autor: Marwa Manachou, Salah Belaidi, Zineb Almi, Salima Boughdiri, Zied Gouid, Majdi Hochlaf

Publikováno v: Journal of Molecular Structure
Journal of Molecular Structure, 2020, 1199, 22p. ⟨10.1016/j.molstruc.2019.127027⟩

After benchmarks on pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones, we carried out B3LYP density functional theory computations on the structure and vibrational spectroscopy of a series of twenty-one of its derivatives exhibiting various extent of inh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59e7f0af246cd8a3cda7ed47c69a11e5
https://hal.archives-ouvertes.fr/hal-02974009

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Synthesis of new halogenated flavonoid-based isoxazoles: in vitro and in silico evaluation of a-amylase inhibitory potential, a SAR analysis and DFT studies

Autor: Hichem Ben Jannet, Marwa Manachou, Jalloul Bouajila, Ilyes Saidi, Mansour Znati

Publikováno v: Journal of Molecular Structure. 1247:131379

Carbohydrates are the main source of calories in most diets, and α-amylase is considered one of the main enzymes that initiate their digestion. The inhibition of α-amylase is therefore considered to be a therapeutic strategy for the treatment of di

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4aa262c3be61b99f59abe2516e1344df
https://doi.org/10.1016/j.molstruc.2021.131379

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Novel 1,3,4-oxadiazole linked benzopyrimidinones conjugates: Synthesis, DFT study and antimicrobial evaluation

Autor: Youssef O. Al-Ghamdi, Anis Romdhane, Sami G. Almalki, Hayet Edziri, Sarra Chortani, Marwa Manachou, Yaser E. Alqurashi, Hichem Ben Jannet

Publikováno v: Journal of Molecular Structure. 1217:128357

This work describes the synthesis, characterization and antimicrobial evaluation of a series of new 1,3,4-oxadiazole linked benzopyrimidinones. Their structures were confirmed on the basis of 1H, 13C NMR and ES-HRMS analysis. Their molecular geometry

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3f35f51f293fcee73b740135fc40aff0
https://doi.org/10.1016/j.molstruc.2020.128357

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