Titre :	Synthèse caractérisation et évaluations des activités biologiques de nouveaux composés organophosphonates : prédiction théoriques par la méthode DFT et études des propriétés drug-likeness.
Type de document :	document électronique
Auteurs :	Imene KIROUANI, Auteur
Année de publication :	2024
Importance :	1 vol (195 f.)
Format :	29
Langues :	Français (fre)
Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	α-Aminophosphonate, Kabachnik-Fields reaction, microwave irradiation, DFT, biological activity, DFT, QSAR and Molecular docking.
Index. décimale :	204- chimie
Résumé :	This study reports the synthesis of three new α-aminophosphonates, AP1, AP2, and AP3, via the one-pot Kabachnik-Fields reaction. The reaction was performed under two conditions, reflux heating and microwave irradiation, resulted in excellent yields and relatively short reaction times, by condensation of 4-aminophenol, trimethylphosphite, and various aromatic aldehydes. The structures of the obtained compounds were confirmed by elemental analysis, UV-vis, FT-IR, 1H-NMR and 31P-NMR spectra. The synthesized molecules were tested in vitro to evaluate their biopharmaceutic activity in a wide range of applications, including as antioxidants, anti-Alzheimer's, sunscreens, cytotoxicity against Artemia Salina larvae, and antimicrobials. Then, we present a detailed DFT study, based on B3LYP/6-31G(d,p) level of theory, of geometrical structures, vibrational, electronic properties of these compounds in order to make comparative study between these molecules. The density functional theory method was used to analyze the HOMO-LUMO molecular orbitals and to calculate the energy gap (ΔE), ionization potential (IP), electron affinity (EA), global hardness (η), chemical potential (μ), and global electrophilicity (ω). The QSAR structure-activity relationship and the prediction of compound similarity to drugs were performed using specialized software. An empirical study using the molecular docking method "docking" was used to estimate the affinity between the compounds and two enzymes: acetylcholinesterase (AChE) and butyrylcholinesterase (BChE)
Côte titre :	Dch/0035
En ligne :	https://drive.google.com/file/d/1fIekajidcCyDLtumtTUWmjMvfp-IVWQQ/view?usp=shari [...]
Format de la ressource électronique :	pdf

Synthèse caractérisation et évaluations des activités biologiques de nouveaux composés organophosphonates : prédiction théoriques par la méthode DFT et études des propriétés drug-likeness. [document électronique] / Imene KIROUANI, Auteur . - 2024 . - 1 vol (195 f.) ; 29.
Langues : Français (fre)

Catégories :	Thèses & Mémoires:Chimie
Mots-clés :	α-Aminophosphonate, Kabachnik-Fields reaction, microwave irradiation, DFT, biological activity, DFT, QSAR and Molecular docking.
Index. décimale :	204- chimie
Résumé :	This study reports the synthesis of three new α-aminophosphonates, AP1, AP2, and AP3, via the one-pot Kabachnik-Fields reaction. The reaction was performed under two conditions, reflux heating and microwave irradiation, resulted in excellent yields and relatively short reaction times, by condensation of 4-aminophenol, trimethylphosphite, and various aromatic aldehydes. The structures of the obtained compounds were confirmed by elemental analysis, UV-vis, FT-IR, 1H-NMR and 31P-NMR spectra. The synthesized molecules were tested in vitro to evaluate their biopharmaceutic activity in a wide range of applications, including as antioxidants, anti-Alzheimer's, sunscreens, cytotoxicity against Artemia Salina larvae, and antimicrobials. Then, we present a detailed DFT study, based on B3LYP/6-31G(d,p) level of theory, of geometrical structures, vibrational, electronic properties of these compounds in order to make comparative study between these molecules. The density functional theory method was used to analyze the HOMO-LUMO molecular orbitals and to calculate the energy gap (ΔE), ionization potential (IP), electron affinity (EA), global hardness (η), chemical potential (μ), and global electrophilicity (ω). The QSAR structure-activity relationship and the prediction of compound similarity to drugs were performed using specialized software. An empirical study using the molecular docking method "docking" was used to estimate the affinity between the compounds and two enzymes: acetylcholinesterase (AChE) and butyrylcholinesterase (BChE)
Côte titre :	Dch/0035
En ligne :	https://drive.google.com/file/d/1fIekajidcCyDLtumtTUWmjMvfp-IVWQQ/view?usp=shari [...]
Format de la ressource électronique :	pdf