Graphene (GN) nanosheets have been widely exploited in biomedical applications as potential nanocarriers for various drugs due to their distinct physical and chemical properties. In this regard, the adsorption behavior of cisplatin (cisPtCl₂) and some of its analogs on a GN nanosheet was investigated in perpendicular and parallel configurations by using density functional theory (DFT). According to the findings, the most significant negative adsorption energies (E_ads) within the cisPtX₂⋯GN complexes (where X = Cl, Br, and I) were observed for the parallel configuration, with values up to –25.67 kcal/mol at the H@GN site. Within the perpendicular configuration of the cisPtX₂⋯GN complexes, three orientations were investigated for the adsorption process, namely, X/X, X/NH₃, and NH₃/NH₃. The negative E_ads values of the cisPtX₂⋯GN complexes increased with the increasing atomic weight of the halogen atom. The Br@GN site showed the largest negative E_ads values for the cisPtX₂⋯GN complexes in the perpendicular configuration. The Bader charge transfer outcomes highlighted the electron-accepting properties of cisPtI₂ within the cisPtI₂⋯GN complexes in both configurations. The electron-donating character of the GN nanosheet increased as the electronegativity of the halogen atom increased. The band structure and density of state plots revealed the occurrence of the physical adsorption of the cisPtX₂ on the GN nanosheet, which was indicated by the appearance of new bands and peaks. Based on the solvent effect outlines, the negative E_ads values generally decreased after the adsorption process in a water medium. The recovery time results were in line with the E_ads findings, where the cisPtI₂ in the parallel configuration took the longest time to be desorbed from the GN nanosheet with values of 61.6 × 10⁸ ms at 298.15 K. The findings of this study provide better insights into the utilization of GN nanosheets in drug delivery applications.

The chickpea (Cicer arieitnum L.) is an important food legume crop of the family Fabaceae with high protein levels that is widely grown in rainfed areas prone to drought stress. It is a self-pollinated cool season crop with a true diploid (2n = 16) nature. It is relatively cheap and a high source of protein. About 90% of the chickpea crop is grown by the use of residual moisture in the soil without depending on irrigation. In the present study, two varieties of chickpea, namely ICC 4958 and HC-6, were grown under three field capacities (FC) (100% FC, 50% FC and 25% FC). Samples were taken three times, i.e., 15, 30 and 45 days after sowing (DAS). Parameters such as morphological, physiological, biochemical, metabolite and protein profiling of the two varieties were completed. Morphological parameters such as shoot length (14.2%), number of branches (20.7%), number of leaves (17.5%) and yield (56%) declined as the drought level increased and other characteristics such as root length (9.7%), number of flowers (24.5%) and number of pods (34.4%) increased as drought stress progressed. Physiological parameters such as relative water content (RWC) (13.5%), cell membrane stability (CMS) (29.6%) and chlorophyll content decreased, whereas electrolyte conductivity (EC) (38%) increased in both the varieties as field capacity decreased. Biochemical parameters such as proline (54.75%), sugar (15.2%), glycine betaine (32.25%), superoxide dismutase (SOD) (49.5%), catalase (CAT) (50.5%), ascorbate peroxidase (APX) (44.9%) and glutathione reductase (GR) (49%) increased as drought stress increased. Metabolite analyses of, for example, MDA (malondialdehyde) content (30.5%), total anthocyanin (36.3%), flavonoid content (26%) and phenolic content (29.5%) increased as drought progressed. We also performed protein profiling of the two varieties using SDS-PAGE (sodium dodecyl-sulfate polyacrylamide gel electrophoresis) to differentiate the expression analysis of the two varieties.

BRD4 (bromodomain-containing protein 4) is an epigenetic reader that realizes histone proteins and promotes the transcription of genes linked to cancer progression and non-cancer diseases such as acute heart failure and severe inflammation. The highly conserved N-terminal bromodomain (BD1) recognizes acylated lysine residues to organize the expression of genes. As such, BD1 is essential for disrupting BRD4 interactions and is a promising target for cancer treatment. To identify new BD1 inhibitors, a SuperDRUG2 database that contains more than 4600 pharmaceutical compounds was screened using in silico techniques. The efficiency of the AutoDock Vina1.1.2 software to anticipate inhibitor-BRD4-BD1 binding poses was first evaluated based on the co-crystallized R6S ligand in complex with BRD4-BD1. From database screening, the most promising BRD4-BD1 inhibitors were subsequently submitted to molecular dynamics (MD) simulations integrated with an MM-GBSA approach. MM-GBSA computations indicated promising BD1 binding with a benzonaphthyridine derivative, pyronaridine (SD003509), with an energy prediction (ΔG_binding) of −42.7 kcal/mol in comparison with −41.5 kcal/mol for a positive control inhibitor (R6S). Pharmacokinetic properties predicted oral bioavailability for both ligands, while post-dynamic analyses of the BRD4-BD1 binding pocket demonstrated greater stability for pyronaridine. These results confirm that in silico studies can provide insight into novel protein–ligand regulators, specifically that pyronaridine is a potential cancer drug candidate.

It is of great necessity to develop new antimicrobial agents to overcome the accelerated increment in drug-resistant bacteria. The main aim of this work is to manufacture two cationic surfactants, QHETA-9 and QHETA-14, based on quaternary hexamethylenetetramine with long alkyl chains (C-9 and C-14) by simple one-step alkylation reaction. These surfactants were characterized by analytical and statistical data, including FTIR, ¹H NMR, ¹³C NMR and DLS. The antibacterial activities of QHETA-9 and QHETA-14 against some pathogenic bacterial strains were tested using agar disk diffusion method. The results exhibited that QHETA-14 has higher antibacterial activity than that of QHETA-9. It displayed inhibitory zone values for Staphylococcus aureus, methicillin-resistant Staphylococcus aureus (MRSA) and Enterococcus faecalis, as Gram-positive bacteria, of 22.7, 21.5 and 25.9 mm, respectively, at 200 μg/disk. Meanwhile, it recorded inhibition zone values of 17.5, 25.2 and 23.8 mm for Escherichia coli, Agrobacterium tumefaciens and Erwinia carotovora, respectively, at 200 μg/disk. As a result, the current investigation verified that the antibacterial properties of QHETA-14 were greater than those of QHETA-9 due to the increase in the length of the alkyl chain. It is clear that QHETA-14 has the potential to be used as an antibacterial agent against bacteria that cause nosocomial infections and food poisoning diseases.

The potentiality of the β₁₂ borophene (β₁₂) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX₄; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X₃∙∙∙β₁₂/GN)- and halogen (X₃C-X∙∙∙β₁₂/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX₄∙∙∙β₁₂/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy (E_ads) values than that within the halogen-oriented analogs. Numerically, E_ads values of the CBr₄∙∙∙Br1@β₁₂ and T@GN complexes within tetrel-/halogen-oriented configurations were −12.33/−8.91 and −10.03/−6.00 kcal/mol, respectively. Frontier molecular orbital (FMO) results exhibited changes in the E_HOMO, E_LUMO, and E_gap values of the pure β₁₂ and GN nanosheets following the adsorption of CX₄ molecules. Bader charge transfer findings outlined the electron-donating property for the CX₄ molecules after adsorbing on the β₁₂ and GN nanosheets within the two modeled configurations, except the adsorbed CBr₄ molecule on the GN sheet within the tetrel-oriented configuration. Following the adsorption process, new bands and peaks were observed in the band structure and density of state (DOS) plots, respectively, with a larger number in the case of the tetrel-oriented configuration than in the halogen-oriented one. According to the solvent effect affirmations, adsorption energies of the CX₄∙∙∙β₁₂/GN complexes increased in the presence of a water medium. The results of this study will serve as a focal point for experimentalists to better comprehend the adsorption behavior of β₁₂ and GN nanosheets toward small toxic molecules.