Quantum computational calculations of novel N-sulfonylimine derivatives

A computer model based on the density functional theory (DFT) was developed for the identification of the physico-chemical parameters governing the bioactivity of novel N-sulfonylimine derivatives 1a-1f containing a potential antibacterial pharmacophore sulfonamide unit. This study was performed using DFT / B3LYP with 6-31G (d, p) basis set. Information on the size, shape, charge density distribution, and site of chemical reactivity of molecules 1a-1f was obtained by mapping the electron density isosurface with the electrostatic potential surface. The energies of frontier molecular orbitals and the LUMO-HOMO energy gap are measured to explain electronic transitions. To find the most reactive sites of the molecules studied, condensed Fukui functions were also calculated. The six compounds 1a-1f analyzed here were previously synthesized by our group. Un modèle informatique basé sur la théorie fonctionnelle de la densité (DFT) a été développé pour l'identification des paramètres physico-chimiques régissant la bioactivité de nouveaux dérivés de N-sulfonylimine 1a-1f contenant une pharmacophore antibacterien potential sulfonamide.  Cette étude a été réalisée en utilisant la méthode DFT / B3LYP avec la base 6-31G (d, p). Des informations sur la taille, la forme, la distribution de densité de charge et le site de réactivité chimique des molécules 1a-1f ont été obtenues en cartographiant l'isosurface de densité électronique avec la surface de potentiel électrostatique. Les énergies des orbitales moléculaires frontières et l'écart énergétique LUMO-HOMO sont mesurés pour expliquer les transitions électroniques. Pour trouver les sites les plus réactifs des molécules étudiées, des fonctions de Fukui condensées ont également été calculées. Les six composés 1a-1f que nous avonts analysés ont été préalablement synthétisés par notre groupe

Synthesis and antibacterial activity of novel N-acylsulfonamides

A series of novel N-acylsulfonamide derivatives were synthesized and characterized by 1H NMR, 13C NMR and HRMS. The N-acylsulfonamides were prepared in four steps (carbamoylation, sulfamoylation, deprotection and acylation) starting from chlorosulfonyl isocyanate. These compounds were evaluated in vitro as antimicrobial agents against representative strains of Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli, Acinetobacter, Klebsiella pneumonia and Pseudomonas aeruginosa)

Convenient Synthesis of Novel <i>N</i>-Acylsulfonamides Containing Phosphonate Moiety

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BiCl 3 -catalyzed green synthesis of 4-hydroxy-2-quinolone analogues under microwave irradiation

Traditional chemical synthesis, which involves the use of dangerous protocols, hazardous solvents, and toxic products and catalysts, is considered environmentally inappropriate and harmful to human health

Efficient Synthesis, Characterization, and Antibacterial Activity of Novel <i>N</i>-Acylsulfonamides and Sulfonylureas

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Efficient synthesis, crystallography study, antibacterial/antifungal activities, DFT/ADMET studies and molecular docking of novel α-aminophosphonates

International audienceAn efficient method for the synthesis of a new series of α-aminophosphonates has been developed in a one-pot Kabachnik-Fields reaction of 4-methylaminophenol with various aldehydes and triethylphosphite under microwave irradiation and neat conditions using ZnO nanoparticles as a reusable and heterogeneous catalyst, with 82-93% yield at 250 Hz within 2-5 min. A single crystal of the studied compound 3e was selected for X-ray diffraction analysis, it crystallizes in the monoclinic crystal system with P 21/n space group. All the compounds were evaluated for their antimicrobial against a panel of Gram-negative pathogenic bacteria such as Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Serratia marcescens, Morganella morganii, Pseudomonas aeruginosa and Gram-positive :Staphylococcus aureus and against fungi : Candida albicans, Candida krusei, Candida kefyr, Candida lusitaniae, and Candida tropicalis. Further in silico target hunting reveals the antibacterial activity of the designed compounds by inhibiting Dihydropteroate synthase and all the designed compounds have shown significant drug-like characteristics