Benzyldimethyldodecyl Ammonium Chloride-Doped Denture-Based Resin: Impact on Strength, Surface Properties, Antifungal Activities, and In Silico Molecular Docking Analysis.

() adhering to denture-based resins (DBRs) is a known cause of denture stomatitis. A new approach to prevent denture stomatitis is to include antimicrobial substances within DBRs. Here, we examined the mechanical performance and antifungal properties of DBRs containing benzyldimethyldodecyl ammonium chloride (CBDMA-Cl) as an antimicrobial compound.

In-silico selection of peptides for the recognition of imidacloprid.

The sensitive detection of pesticides using low-cost receptors designed from peptides can widen their uses in the environmental surveillance for emerging pollutants. In-silico selection of peptides can help accelerate the design of receptor sequence banks for a given target of interest. In this work, we started from Lymnaea stagnalis acetylcholine-binding protein Q55R mutant receptor-imidacloprid complex, available in the PDB databank, to select three primary short peptides (YSP09, DMR12, WQW13 respectively having 9, 12 and 13 amino acids (AA) in length) from the pesticide interacting zones with the A, B and C chains of the nicotinic receptor.

Correction: Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study.

[This corrects the article DOI: 10.1039/D3RA02557H.].

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study.

Graphene and other 2D materials have gained significant attention in the development of gas sensors. In this study, we employed Density Functional Theory (DFT) to investigate the adsorption properties of diazomethanes (1a-1g) with various functional groups (R = OH (a), OMe (b), OEt (c), OPr (d), CF (e), Ph (f)) on pristine graphene. Furthermore, we explored the adsorption behavior of activated carbenes (2a-2g) generated from the decomposition of diazomethanes on graphene, as well as the functionalized graphene derivatives (3a-3g) resulting from [2 + 1] cycloaddition reactions between (2a-2g) and graphene.

Evaluation of Biological Activities of Twenty Flavones and In Silico Docking Study.

This work aimed to evaluate the biological activities of 20 flavones (M1 to M20) and discuss their structure-activity relationships. In vitro assays were established to assess their numerous biological activities (anti-α-amylase, anti-acetylcholinesterase, anti-xanthine oxidase, anti-superoxide dismutase, and anticancer cell lines (HCT-116, MCF7, OVCAR-3, IGROV-1, and SKOV-3 cells lines)). An in silico docking study was also established in order to find the relationship between the chemical structure and the biological activities.

Synthesis, Characterization of Chitosan-Aluminum Oxide Nanocomposite for Green Synthesis of Annulated Imidazopyrazol Thione Derivatives.

Chitosan-aluminum oxide nanocomposite was synthesized, characterized, and used as a green heterogeneous catalyst to synthesize novel imidazopyrazolylthione derivatives. Nanocomposite polymeric material was characterized by EDS-SEM and XRD. The powerful catalytic activity, and its base character of the nanocomposite, was used to synthesize imidazopyrazolylthione () in a good yield compared to traditional cyclocondensation synthesis.

Pristine graphene covalent functionalization with aromatic aziridines and their application in the sensing of volatile amines - an investigation.

Food quality is of paramount importance for public health safety. For instance, fish freshness can be assessed by sensing the volatile short chain alkylamines produced by spoiled fish. Functionalized graphene is a good candidate for the design of gas sensors for such compounds and therefore of interest as the basic material in food quality sensor devices.

First-principles study of Au-Cu alloy surface changes induced by gas adsorption of CO, NO, or O2.

The surface composition of bimetallics can be strongly altered by adsorbing molecules where the metal with the strongest interaction with the adsorbate segregates into the surface. To investigate the effect of reactive gas on the surface composition of Au-Cu alloy, we examined by means of density functional theory to study the segregation behavior of copper in gold matrices. The adsorption mechanisms of CO, NO, and O2 gas molecules on gold, copper, and gold-copper low index (111), (100), and (110) surfaces were analyzed from energetic and electronic points of view.

Theoretical prediction of a peptide binding to major histocompatibility complex II.

Prediction of the binding energy of a peptide implicated in multipole sclerosis to its major histocompatibility complex (MHC) receptor is reported using numerous ab initio, density functional (DFT) and semi-empirical theoretical methods. Using the crystalline coordinates taken from the protein databank, two ab initio methods are shown to be in good agreement for pairwise interaction of amino acids. These data are then used to benchmark more approximate DFT and semi-empirical approaches, which are shown to have substantial errors.