Early Results of Interventions in Patients with Venous Thoracic Outlet Syndrome.

Background: To determine the freedom from major complications and the efficacy, in the form of technical and clinical success, of different interventions in venous thoracic outlet syndrome (VTOS).

Methods: Data from 3 centers regarding patients aged between (18 and 60 years) with symptoms and signs of upper limb venous outflow obstruction was collected and analyzed to monitor outcome of different interventions.

Results: 23 patients (16 males) with mean age of 35 ± 9.

A new fabricated hetero-atom doped carbon quantum dots as a fluorescent probe for metronidazole determination using garlic and red lentils with microwave assistance.

Biocompatible and highly fluorescent phosphorus, nitrogen and sulfur carbon quantum dots (P,N,S-CQDs) were synthesized using a quick and ecologically friendly process inspired from plant sources. Garlic and red lentils were utilized as natural and inexpensive sources for efficient synthesis of the carbon-based quantum dots using green microwave-irradiation, which provides an ultrafast route for carbonization of the organic biomass and subsequent fabrication of P,N,S-CQDs within only 3 min. The formed P,N,S-CQDs showed excellent blue fluorescence at λ = 412 nm when excited at 325 nm with a quantum yield up to 26.

In-Vitro Study of the Binding of Atorvastatin with Adenine using Multi-Spectroscopic Approaches.

Atorvastatin-an oral lipid regulating drug is a competitive inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMG-CoA reductase), which is the rate determining enzyme for cholesterol synthesis. Adenine is a purine nucleobase that is found in deoxyribonucleic acid (DNA) and ribonucleic acid (RNA) to generate genetic information. The binding mechanism of atorvastatin and adenine was studied for the first time utilizing various techniques, including UV-visible spectrophotometry, spectrofluorimetry, synchronous fluorescence spectroscopy (SF), Fourier transform infrared (FTIR), fluorescence resonance energy transfer (FRET), and metal ion complexation.

Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3-1,2,4-triazole-3-thione as a Potential COX Inhibitor.

Employing a synergistic combination of theoretical density functional theory (DFT) and experimental techniques, we conducted a comprehensive analysis elucidating the structural and pharmacological attributes of 5-(adamantan-1-yl)-4-butyl-2,4-dihydro-3-1,2,4-triazole-3-thione (5A4BT) as a potent COX inhibitor. The X-ray crystallographic data of 5A4BT showed the pivotal role played by weak interactions, notably π-π and C-H-π interactions, alongside hydrogen bonding, in orchestrating the intricate supramolecular architectures within the crystalline lattice. A quantitative analysis of the arrangement of the crystal structure, as well as both inter- and intramolecular interactions, was conducted using Hirshfeld surfaces and 2D fingerprint plots.

Insights on multi-spectroscopic approaches for estimating the in vitro binding of favipiravir with adenine nucleotide.

Favipiravir (FVP) is an oral antiviral drug approved in 2021 for the treatment of COVID-19. It is a pyrazine derivative that can be integrated into anti-viral RNA products to inhibit viral replication. While, adenine is a purine nucleobase that is found in deoxyribonucleic acid (DNA) and ribonucleic acid (RNA) to generate genetic information.

Ginseng root extract-mediated synthesis of monodisperse silver nanoparticles as a fluorescent probe for the spectrofluorometric determination of nilvadipine; Evaluation of remarkable anti-bacterial, anti-fungal and in-vitro cytotoxic activities.

Nanoparticles are a boon for humanity because of their improved functionality and unlimited potential applications. Considering this significance, the proposed study introduced a simple, fast and eco-friendly method for synthesis of fluorescent silver nanoparticles (Ag-NPs) using Panax Ginseng root extract as a reducing and capping agent. Synthesis of Ag-NPs was performed in one step within three minutes utilizing microwave irradiation.

A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione--Mannich derivatives: bioactivity and molecular docking.

Two 1,3,4-oxadiazole-2-thione--Mannich derivatives, specifically 5-(4-chlorophenyl)-3-[(2-trifluoromethylphenylamino)methyl]-1,3,4-oxadiazole-2(3)-thione (1) and 5-(4-chlorophenyl)-3-[(2,5-difluorophenylamino)methyl]-1,3,4-oxadiazole-2(3)-thione (2), were synthesized and then characterized by elemental analysis and NMR (H and C) spectroscopy and the single crystal X-ray diffraction method. The formed weak intermolecular interactions in the solid-state structures of these derivatives were thoroughly investigated utilizing a variety of theoretical tools such as Hirshfeld surface analysis and quantum theory of atoms in molecules (QTAIM). Furthermore, the CLP-PIXEL and density functional theory calculations were used to study the energetics of molecular dimers.

Novel Adamantane-Linked Isothiourea Derivatives as Potential Chemotherapeutic Agents: Synthesis, Structural Insights, and Antimicrobial/Anti-Proliferative Profiles.

In this study, two adamantane-linked isothiourea derivatives containing a common 4-chlorophenyl substituent coupled with 4-nitrobenzyl or 4-bromobenzyl moieties were synthesized. Both derivatives were characterized, in the solid state and in solution, through a synergistic combination of experimental and in silico techniques, and the results are of great value for the chemical and structural characterization of related compounds. The crystal structures of both derivatives were analyzed in depth, including Hirshfeld surface analysis and lattice energy calculations, revealing a predominant dispersive component of the total energy that stabilizes crystal packing.

Microwave assisted synthesis of fluorescent hetero atom doped carbon dots for determination of betrixaban with greenness evaluation.

A simple, rapid and eco-friendly method for synthesis of nitrogen and sulfur doped carbon dots (N,S-CDs) is described. The method involved one step carbonization assisted by a green microwave irradiation route using available and cheap sources, as sucrose (source for C) and thiourea (source for N and S). The formed aqueous solution of N,S-CDs showed excellent optical and electronic properties with high compatibility and stability.

Insights on the in-vitro binding interaction between donepezil and bovine serum albumin.

In this work, the binding mechanism between donepezil (DNP) and bovine serum albumin (BSA) was established using several techniques, including fluorimetry, UV- spectrophotometry, synchronous fluorimetry (SF), fourier transform infrared (FTIR), fluorescence resonance energy transfer (FRET) besides molecular docking study. The fluorescence quenching mechanism of DNP-BSA binding was a combined dynamic and static quenching. The thermodynamic parameters, binding forces, binding constant, and the number of binding sites were determined using a different range of temperature settings.

X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)--substituted Hydrazine-1-carbothioamides.

Two biologically active adamantane-linked hydrazine-1-carbothioamide derivatives, namely 2-(adamantane-1-carbonyl)--(-butyl)hydrazine-1-carbothioamide) and 2-(adamantane-1-carbonyl)--cyclohexylhydrazine-1-carbothioamide have been synthesized. X-ray analysis was conducted to study the effect of the -butyl and cyclohexyl moieties on the intermolecular interactions and conformation of the molecules in the solid state. X-ray analysis reveals that compound exhibits folded conformation, whereas compound adopts extended conformation.

Synthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds.

A series of (Z)-N-(adamantan-1-yl)-3,4-diarylthiazol-2(3H)-imines (5a-r) was synthesized via condensation of 1-(adamantan-1-yl)-3-arylthioureas (3a-c) with various aryl bromomethyl ketones (4a-f). The structures of the synthesized compounds were characterized by H NMR, C NMR and by X-ray crystallography. The in vitro inhibitory activities of the synthesized compounds were assessed against a panel of Gram-positive and Gram-negative bacteria, and pathogenic fungi.

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole -Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, 11β-HSD1 Molecular Docking and ADMET Prediction.

Structural analysis and docking studies of three adamantane-linked 1,2,4-triazole -Mannich bases (-) are presented. Compounds , and crystallized in the monoclinic 2/, 2 and 2/ space groups, respectively. Crystal packing of was stabilized by intermolecular C-H⋯O interactions, whereas compounds and were stabilized through intermolecular C-H⋯N, C-H⋯S and C-H⋯π interactions.

Exploring the molecular interaction of mebendazole with bovine serum albumin using multi-spectroscopic approaches and molecular docking.

This article presents the binding interaction between mebendazole (MBZ) and bovine serum albumin. The interaction has been studied using different techniques, such as fluorescence quenching spectroscopy, UV-visible spectroscopy, synchronous fluorescence spectroscopy, fourier transform infrared, and fluorescence resonance energy transfer in addition to molecular docking. Results from Stern Volmer equation stated that the quenching for MBZ-BSA binding was static.

Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor.

The present work encompasses a combined experimental and theoretical investigation of the molecular structure, vibrational wavenumbers, electronic structure at the ground and electronic excited states, molecular electrostatic potential surface of 7-(Trifluoromethyl)-1H-indole-2-carboxylic acid (TICA) and possibility of the title molecule as an aromatase inhibitor using molecular docking and molecular dynamic simulations. A stable conformer has been obtained using potential energy scans by varying appropriate dihedral angles. The obtained minimum energy conformer was further optimized at the 6-311++G (d, p) basis set by applying the most accepted B3LYP functional.

Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in '-(Adamantan-2-ylidene)hydrazide Derivatives.

The present article comprehensively examines six '-(adamantan-2-ylidene)hydrazide derivatives using the Hirshfeld surface analysis, PIXEL energy for molecular dimers, lattice energies for crystal packing, and topological analysis for intramolecular and intermolecular interactions. The crystal structure of one of the '-(adamantan-2-ylidene)hydrazide derivatives, namely, '-(adamantan-2-ylidene)-5-bromothiophene-2-carbohydrazide , CHNOSBr, has been determined and analyzed in detail along with five closely related structures. The molecular conformation of is locked by an intramolecular C-S···N chalcogen bond as found in one of its closely related structure, namely, '-(adamantan-2-ylidene)thiophene-2-carbohydrazide.

Comparative MD Study of Inhibitory Activity of Opaganib and Adamantane-Isothiourea Derivatives toward COVID-19 Main Protease M.

In this study, the inhibitory potency of four adamantly- isothiourea derivatives (compounds [4-bromobenzyl (Z)-N'-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate], [3,5-bis(trifluoromethyl)benzyl (Z)-N'-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate], [4-bromobenzyl (Z)-N-(adamantan-1-yl)morpholine-4-carbothioimidate] and [3,5-bis(trifluoromethyl)benzyl (Z)-N-(adamantan-1-yl)morpholine-4-carbothioimidate]) was evaluated against SARS-CoV-2 targeted proteins. The investigated compounds - possess a similar structure to opaganib, which is used in studies like a potential drug for COVID-19 treatment. Since examined adamantly-isothiourea derivatives (-) shown broad-spectrum of antibacterial activity and significant cytotoxic effects against five human tumor cell lines and shown similarity in structure with opaganib, it was of interest to study their inhibitory potency toward some SARS-CoV-2 proteins such as SARS-CoV-2 main protease M and mutation of SARS-CoV-2 Spike (S) Protein D614G.

Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl '-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis.

Crystal structures of two potential chemotherapeutic agents, namely 4-nitrobenzyl '-(adamantan-1-yl)piperidine-1-carbothioimidate and 4-bromobenzyl '-(adamantan-1-yl)piperidine-1-carbothioimidate , have been analyzed in detail. X-ray analysis reveals that the molecular conformations of these compounds are strikingly different. These two structures are compared with two of their closely related structures.

Structural Insights and Docking Analysis of Adamantane-Linked 1,2,4-Triazole Derivatives as Potential 11β-HSD1 Inhibitors.

The solid-state structural analysis and docking studies of three adamantane-linked 1,2,4-triazole derivatives are presented. Crystal structure analyses revealed that compound crystallizes in the triclinic -1 space group, while compounds and crystallize in the same monoclinic 2/ space group. Since the only difference between them is the substitution on the aryl group, the electronic nature of these NO and halogen groups seems to have no influence over the formation of the solid.

Synthesis and Biological Evaluation of Thiazole-Based Derivatives as Potential Acetylcholinesterase Inhibitors.

Nineteen new thiazole-based derivatives were synthesized and their structures characterized with analytical and spectral data. The assessment of their acetylcholinesterase (AChE) inhibitory activity revealed that compounds and produced potent AChE inhibitory activities with IC values of 103.24 and 108.

Structural Insights of Three 2,4-Disubstituted Dihydropyrimidine-5-carbonitriles as Potential Dihydrofolate Reductase Inhibitors.

In this report, we describe the structural characterization of three 2,4-disubstituted-dihydropyrimidine-5-carbonitrile derivatives, namely 2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-4-propyl-1,6-dihydropyrimidine-5-carbonitrile , 4-(2-methylpropyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile , and 2-[(2-ethoxyethyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile monohydrate . An X-ray diffraction analysis revealed that these compounds were crystallized in the centrosymmetric space groups and adopt an L-shaped conformation. One of the compounds () crystallized with a water molecule.

One-year results of stent graft repair for carotid artery pseudo-aneurysm in patients with Behcet's disease.

Objectives: Behcet's disease is a multisystem disorder of unknown etiology with vascular complications. This study reviewed the mid-term outcome of Behcet's disease patients with carotid artery pseudo-aneurysms treated by endovascular stent-graft repair at our unit.

Methods: During a period of 11 years, six cases were included.

1,3,4-Oxadiazole -Mannich Bases: Synthesis, Antimicrobial, and Anti-Proliferative Activities.

The reaction of 5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2(3)-thione with formaldehyde solution and primary aromatic amines or 1-substituted piperazines, in ethanol at room temperature yielded the corresponding -Mannich bases 3-arylaminomethyl-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2(3)-thiones - or 3-[(4-substituted piperazin-1-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2(3)-thiones -, respectively. The in vitro inhibitory activity of compounds - and - was assessed against pathogenic Gram-positive, Gram-negative bacteria, and the yeast-like pathogenic fungus . The piperazinomethyl derivatives and displayed broad-spectrum antibacterial activities the minimal inhibitory concentration (MIC) 0.

Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.

A selective triazole-based COX-2 inhibitor, 4-(4-chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, CHClFNS, has been synthesized, and its crystal structure was determined at 150 K. Single-crystal X-ray diffraction analysis revealed that the thiophene ring was disordered over two orientations. The crystal structure is stabilized by weak hydrogen and chalcogen bonds and unorthodox F···π and S···C(π) contacts.