Theoretical investigations of some isolated compounds from as potential antioxidant agents and inhibitors of AGEs.

In this paper, we have attempted a theoretical calculation of some plant-isolated compounds as potential inhibitors of oxidative stress and Advanced Glycation Endproducts (AGEs). Herein, theoretical reactivity indices based on the CDFT theory were computed to explore the reactivity of five isolated products from Global reactivity indices based on HOMO and LUMO energy such as electronic chemical potential, hardness, electrophilicity and the local reactivity descriptors Parr function, molecular electrostatic potentials(MEP), electrostatic potential (ESP) and thermodynamic parameters for the studied compounds are computed and discussed using DFT method and two functionals B3LYP and CAM-B3LYP with 6-31 G(d,p) basis set. The free radical scavenging activity mechanisms (HAT, SET-PT, and SPLET) of some of the isolated products with DPPH are also presented in this work.

Zinc acetate-catalyzed, green and efficient synthesis of xanthene derivatives under ultrasound irradiation: X-ray crystallographic analysis and study.

A simple, one-pot method using zinc acetate and ultrasound irradiation has been developed to synthesize xanthene derivatives from cyclic diketones and aromatic aldehydes, yielding good to excellent results. This method offers advantages like mild conditions, high atom economy, easy isolation, and a recyclable catalyst. All xanthene derivatives, including two new molecules, were confirmed using standard spectroscopic methods, with X-ray crystallographic data provided for compound 3r.

Phytochemical on-line screening and study of : antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding.

Seven components from the methanol extract of the aerial part of the endemic species were isolated and identified for the first time. Investigating this species and its separated components chemical make-up and radical scavenging capacity, was the main goal. Using an online HPLC-ABTS˙ test, ORAC, and TEAC assays, the free radical scavenging capacity of the ethyl acetate extract was assessed.

An attempt to prepare sulfonyl analogues of fotemustine: unexpected rearrangement to sulfamate during nitrosation step.

This paper describes a flexible strategy to access diethyl ((((-(2-chloroethyl)--nitrososulfamoyl)amino)arylmethyl) phosphonates, as aryl analogues of fotemustine. The new aryl sulfamidophosphonates prepared from 2-chloroethylamine were successfully obtained under eco-environmental conditions using ultrasound irradiation. These compounds did not produce the expected nitroso analogues of fotemustine after the nitrosation reaction but the corresponding sulfamates which were fully characterized.

BiCl-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. Bearing in mind its numerous drawbacks, it has become crucial to substitute conventional chemistry with green chemistry which is safer, more ecofriendly and more effective in terms of time and selectivity. Elaborating synthetic protocols producing interesting new compounds using both microwave heating and heterogeneous non-toxic catalysts is acknowledged as a green approach that avoids many classical chemistry-related problems.

antitumor activity, molecular dynamics simulation, DFT study, ADME prediction, and Eg5 binding of enastron analogues.

The objective of this study is to evaluate a series of molecules based on cyclosulfamide as potential anticancer agents. Additionally, the study aims to analyze the obtained results through studies; by conducting experiments and utilizing theoretical methods. In this context, we investigated the cytotoxic activity of enastron analogues on three human cell lines PRI (lymphoblastic cell line) derived from B-cell lymphoma.

Novel pseudonucleosides and sulfamoyl-oxazolidinone --glucosamine derivative as anti-COVID-19: design, synthesis, and study.

New pseudonucleosides containing cyclic sulfamide moiety and sulfamoyl β--glucosamine derivative are described. These pseudonucleosides are synthesized in good yields starting from chlorosulfonyl isocyanate and --glucosamine hydrochloride in five steps; (protection, acetylation, removal of the Boc group, sulfamoylation, and cyclization). Further, novel glycosylated sulfamoyloxazolidin-2-one is prepared in three steps; carbamoylation, sulfamoylation, and intramolecular cyclization.

A new class of heterocycles: 1,4,3,5-oxathiadiazepane 4,4-dioxides.

This work reports the synthesis of novel 1,4,3,5-oxathiadiazepanes 4,4-dioxides from the reaction of N'-benzyl-N-(2-hydroxyethyl)-sarcosine or proline sulfamide with aromatic aldehydes under acid catalysis. To prepare the starting materials N-Boc-sulfamide derivatives of sarcosine or proline were alkylated with benzyl alcohol under Mitsunobu reaction conditions, the Boc group was removed chemoselectively by acidolysis, and the resulting product reduced to the corresponding alcohol in good yields.

N-tert-Butoxycarbonylation of Structurally Diverse Amines and Sulfamides under Water-Mediated Catalyst-Free Conditions.

A simple, efficient, and eco-friendly protocol for the N-Boc protection of the amine moiety in a variety of compounds with di-tert-butyl dicarbonate under water-acetone catalyst-free conditions is described. The corresponding monocarbamate is obtained in excellent yields on short reaction times. No competitive side reactions such as isocyanate urea and O-Boc were observed.

1,2,3,4-Tetra-hydro-isoquinoline-2-sulfonamide.

The title compound, C(9)H(12)N(2)O(2)S, is a useful precursor of a variety of modified sulfonamide mol-ecules. Due to the importance of these mol-ecules in biological systems (antibacterials, antidepressants and many other applications), there is a growing inter-est in the discovery of new biologically active compounds. In the title compound, the mol-ecules are linked by N-H⋯O inter-molecular hydrogen bonds involving the sulfonamide function to form an infinite two-dimensional network parallel to the (001) plane.

New pseudonucleosides containing chiral oxazolidin-2-ones and cyclosulfamides as aglycones: synthesis and antiviral evaluation.

A series of chiral cyclosulfamides and oxazolidinon-2-ones have been synthesized starting from aminoacids. Regioselective substitution of these pseudopyrimidic heterocyles was carried out under Mitsunobu conditions. Best substitution results were obtained by preliminary deprotection of cyclosulfamides and their condensation with beta-D-ribofuranose.

N,N'-SUBStituted 1,2,5 thiadiazolidine 1,1-dioxides: synthesis, selected chemical and spectral proprieties and antimicrobial evaluation.

The sulfamide functional group is increasingly relevant in both medicinal and bioorganic chemistry. We report here practical access to a series of N2,N5-substituted five-membered cyclosulfamides. The five-membered heterocyclic motif was prepared starting from proteogenic amino acids and chlorosulfonyl isocyanate via the Mitsunobu reaction.

Synthesis of new pseudonucleosides containing chiral cyclosulfamides as agycone.

A series of chiral cyclosulfamides have been synthesized in four steps, starting from N-benzoylaminoacids. Regioselective glycosylation of these pseudopyrimidic heterocycles was carried out after deprotection. Best glycosylation results were obtained by preliminary silylation of cyclosulfamides, and their condensation with a tetraacetylribofuranose and pentaacetylglucopyranose is described, which yielded the pseudonucleosides in a beta-anomeric configuration.