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This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactions. The adsorption behavior is explored under the influence of an external static electric field (EF) ranging from −0.514 to 0.514 V/Å. Chemical adsorption of XH3 molecules onto the MnPc molecule is confirmed. The adsorption results in a significant decrease in the energy gap (Eg) of MnPc, indicating the potential alteration of its optical properties. Quantum theory of atoms in molecules (QTAIM) analysis reveals partially covalent bonds between XH3 and MnPc, and the charge density differenc (Δρ) calculations suggest a charge donation-back donation mechanism. The UV-vis spectrum of MnPc experiences a blue shift upon XH3 adsorption, highlighting MnPc’s potential as a naked-eye sensor for XH3 molecules. Thermodynamic calculations indicate exothermic interactions, with NH3/MnPc being the most stable complex. The stability of NH3/MnPc decreases with increasing temperature. The direction and magnitude of the applied electric field (EF) play a crucial role in determining the adsorption energy (Eads) for XH3/MnPc complexes. The Eg values decrease with an increasing negative EF, which suggests that the electrical conductivity (σ) and the electrical sensitivity (ΔEg) of the XH3/MnPc complexes are influenced by the magnitude and direction of the applied EF. Overall, this study provides valuable insights into the suggested promising prospects for the utilization of MnPc in sensing applications of XH3 gases.

Soil contamination of polycyclic aromatic hydrocarbons (PAHs), especially caused by the mixture of two or more PAHs, raised great environmental concerns. However, research on the migration and transformation processes of PAHs in soils and their interactions with native communities is limited. In this work, soil samples from uncontaminated sites around the industrial parks in Handan, Hengshui, and Shanghai were artificially supplemented with three concentrations of anthracene (Ant), 9-chloroanthracene (9-ClAnt), benzopyrene (BaP), and chrysene (Chr). Ryegrass was planted to investigate the degradation of PAHs and its interaction with native soil organisms in the constructed ryegrass–microbe–soil microcosmic system. The bacterial and fungal communities in soil were affected by PAHs; their species diversity and relative abundance changed after exposure to different concentrations of PAHs, among which Lysobacter, Bacillus, Pseudomonas, and Massilia bacteria were correlated to the degradation of PAHs. On the 56th day, the contents of BaP, Chr, and Ant decreased with the degradation process, while the degradation of 9-ClAnt was limited. Nineteen intermediates, including hydroxylation and carboxylated compounds, were identified. The present research would help clarify the potential interactions between PAHs and native organisms in contaminated sites, providing fundamental information for evaluating the transformation risks of PAHs in the natural environment.

During the recent founding of Saudi Arabia in 1932, there was no interest in the urban and architectural heritage that Jeddah possesses. As a result, historic Jeddah was exposed to many problems similar to many historical Middle Eastern cities. For example, the historic city wall and many heritage buildings were demolished. With the economic recovery during the 1970s, the original dwellers abandoned the city altogether. They were soon replaced by a class of ex-patriate workers who would inhabit the area, and the city’s distinct heritage fell into neglect. At the beginning of the 1980s, attempts to preserve that area began with the expert Robert Matthew, who studied the remaining historical buildings and proposed strategies for preservation that were based on three main directions: restoration, replacement, or new construction. The issuance of “Saudi’s 2030 vision” included programs to develop Saudi cities, including Jeddah. This program includes the removal of unplanned and slum areas around historic Jeddah without developing a clear master plan for what will replace them. In addition, it includes the complete expropriation of historic Jeddah, without announcing a specific plan for what the area will be used for. Therefore, this study seeks to review current preservation strategies, with the aim of reaching results related to the challenges facing the area; demonstrating the effectiveness of the preservation strategies used; and deducing what could contribute in the future to the development, preservation, and optimal exploitation of the area, without losing its value as a result of the modernization processes currently taking place.

DFT and TD-DFT studies of B3LYP/6–31 g(d,p) with the D2 version of Grimme’s dispersion are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be12O12 was 8.210 eV, while the M encapsulation decreased its value to 0.685–1.568 eV, whereas the adsorption of the CH2O gas decreased the Eg values for Be12O12 and CuBe12O12 to 4.983 and 0.876 eV and increased its values for KBe12O12 and MnBe12O12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH2O gas with the surface of Be12O12. The UV-vis spectrum of the Be12O12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH2O gas. In addition, the adsorption energies and the electrical sensitivity of the Be12O12 as well as the MBe12O12 nano-cages to CH2O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be12O12 as well as MBe12O12 nano-cages as candidate materials for removing and sensing formaldehyde gas.

The use of phytochemicals is gaining increasing attention for treating cancer morbidity with minimal burden side effects. This study evaluated the cytotoxicity and antimicrobial activities of Pinus roxburghii branch (P. roxburghii) and Nauplius graveolens (N. graveolens) extracts in vitro. Cell viability was estimated using MTT assay. DNA fragmentation was determined to detect apoptotic pathway initiation. Mechanistically, the apoptotic pathway was tracked by estimating the relative mRNA expression levels of the Bcl-2, Bax, Cas3, NF-κB, and PI3k genes by qRT-PCR. P. roxburghii exhibited moderate antioxidant activity, while N. graveolens possessed highly significant (p < 0.05) scavenging activity against DPPH and ABTS assays. HPLC analysis demonstrated that catechin and chlorogenic acid were the predominant polyphenolic compounds in P. roxburghii and N. graveolens, respectively. The P. roxburghii and N. graveolens extracts inhibited the viability of HCT-116 cells with IC50 values of 30.6 µg mL−1 and 26.5 µg mL−1, respectively. DNA fragmentation analysis showed that the proposed extracts induced apoptosis in HCT-116 cells. Moreover, the IC50 doses of the selected extracts significantly (p < 0.05) upregulated Bax and cleaved Cas-3, and downregulated Bcl-2, NF-κB, and PI3k genes versus the GAPDH gene as a housekeeping gene in comparison to the control group. The Bax/Bcl-2 ratio was raised upon treatment. The mentioned extracts exhibited antimicrobial action against all tested bacteria and fungi. The highest antibacterial effect was recorded against E. coli, with inhibition zones of 12.0 and 11.2 mm for P. roxburghii and N. graveolens, respectively. On the other hand, the highest antifungal action was registered for Penicillium verrucosum and A. niger, with inhibition zones of 9.8 and 9.2 mm for the tested extracts, respectively. In conclusion, the outcomes of this study indicate that P. roxburghii and N. graveolens extracts could potentially be used as anticancer, antibacterial, and antifungal agents.

The present study aimed to evaluate the chemopreventive potential of Pinus roxburghii branch (P. roxburghii) and Nauplius graveolens (N. graveolens) extracts against human colorectal cancer (CRC) induced by C26 murine cells in a BALB/c mouse model. Real-time qRT-PCR was used to evaluate the apoptotic pathway by measuring the relative mRNA expression levels of the Bcl-2, Bax, Cas3, NF-κB, and PI3k genes. At the termination of the 30-day period, blood samples were collected to assay the biomarkers. The results showed a significant increase (p < 0.05) in the levels of TGF-β, CEA, CA19-9, malondialdehyde, ALT, AST, ALP, urea, and creatinine in the positive control compared to the negative control group. In addition, the glutathione reductase activity and total antioxidant activity were reduced in the positive control compared to the negative control. The biomarkers mentioned above were restored to almost normal levels after administering a safe dose (1/10) of a lethal dose of P. roxburghii and N. graveolens extracts. Administration of one-tenth of the LD50 of P. roxburghii and N. graveolens extracts caused a significant upregulation of the expression of Bax and Cas-3 and downregulation of the Bcl-2, NF-ĸB, and PI3k genes vs. the GAPDH gene as a housekeeping gene compared to the control group. Furthermore, the Bax/Bcl-2 ratio increased upon treatment. After administration of P. roxburghii and N. graveolens at a safe dose (1/10) of a lethal dose, the results showed improvement in both body weight gain and a significant decrease (p < 0.05) in tumor volume. Histopathological changes supported these improvements. Conclusively, the research outputs show that P. roxburghii and N. graveolens extracts can be utilized as potential chemopreventive agents for CRC treatment by stimulating cancer cell apoptosis and suppressing CRC survival and proliferation.

The current study investigated the cytotoxic effect of ten sulfonamide-derived isatins, following molecular hybridization, based on the association principles, on hepatocellular carcinoma (HCC) HepG2 and Huh7 cell lines, compared for safety using human normal retina pigmented epithelial (RPE-1) cells. The ten compounds showed variable in vitro cytotoxicity on HepG2 and Huh7 cells, using the MTT assay. Four compounds (4/10) were highly cytotoxic to both HepG2 and HuH7. However, only 3 of these 4 were of the highest safety margin on RPE-1 cells in vitro and in the in vivo acute (14-day) oral toxicity study. These later, superior three compounds’ structures are 3-hydroxy-3-(2-oxo-2-(p-tolyl)ethyl)-5-(piperidin-1-ylsulfonyl)indolin-2-one (3a), N-(4-(2-(2-oxo-5-(piperidin-1-ylsulfonyl)indolin-3-ylidene)acetyl)phenyl)acetamide (4b), and N-(3-(2-(2-oxo-5-(piperidin-1-ylsulfonyl)indolin-3-ylidene)acetyl)phenyl)acetamide (4c). The half-maximal inhibitory concentration (IC50) of the tested compounds (3a, 4b, and 4c) on HepG2 cells were approximately 16.8, 44.7, and 39.7 μM, respectively. The 3a, 4b, and 4c compounds significantly decreased the angiogenic marker epithelial growth factor receptor (EGFR) level and that was further confirmed via molecular docking inside the EFGR active site (PDB: 1M17). The binding free energies ranged between −19.21 and −21.74 Kcal/mol compared to Erlotinib (−25.65 Kcal/mol). The most promising compounds, 3a, 4b, and 4c, showed variable anticancer potential on “hallmarks of cancer”, significant cytotoxicity, and apoptotic anti-angiogenic and anti-invasive effects, manifested as suppression of Bcl-2, urokinase plasminogen activation, and heparanase expression in HepG2-treated cells’ lysate, compared to non-treated HepG2 cells. In conclusion, compound “3a” is highly comparable to doxorubicin regarding cell cycle arrest at G2/M, the pre-G0 phases and early and late apoptosis induction and is comparable to Erlotinib regarding binding to EGFR active site. Therefore, the current study could suggest that compound “3a” is, hopefully, the most safe and active synthesized isatin sulfonamide derivative for HCC management.

Chronic, non-healing wounds are a significant cause of global morbidity and mortality, and strategies to improve delayed wound closure represent an unmet clinical need. High-density lipoproteins (HDL) can enhance wound healing, but exploitation of this finding is challenging due to the complexity and instability of these heterogeneous lipoproteins. The responsiveness of primary human neonatal keratinocytes, and neonatal and human dermal fibroblasts (HDF) to HDL was confirmed by cholesterol efflux, but promotion of ‘scrape’ wound healing occurred only in primary human neonatal (HDFn) and adult fibroblasts (HDFa). Treatment of human fibroblasts with HDL induced multiple changes in the expression of small non-coding microRNA sequences, determined by microchip array, including hsa-miR-6727-5p. Intriguingly, levels of hsa-miR-6727-5p increased in HDFn, but decreased in HDFa, after exposure to HDL. Delivery of a hsa-miR-6727-5p mimic elicited repression of different target genes in HDFn (ZNF584) and HDFa (EDEM3, KRAS), and promoted wound closure in HDFn. By contrast, a hsa-miR-6727-5p inhibitor promoted wound closure in HDFa. We conclude that HDL treatment exerts distinct effects on the expression of hsa-miR-6727-5p in neonatal and adult fibroblasts, and that this is a sequence which plays differential roles in wound healing in these cell types, but cannot replicate the myriad effects of HDL.

DFT and TD-DFT studies of B3LYP/6-31 g(d,p) with the D2 version of Grimme's dispersion are used to examine the adsorption of a CH 2 O molecule on Be 12 O 12 and MBe 12 O 12 nano-cages (M = K, Mn, or Cu atom). The energy gap for Be 12 O 12 was 8.210 eV, while the M encapsulation decreased its value to 0.685-1.568 eV, whereas the adsorption of the CH 2 O gas decreased the E g values for Be 12 O 12 and CuBe 12 O 12 to 4.983 and 0.876 eV and increased its values for KBe 12 O 12 and MnBe 12 O 12 to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH 2 O gas with the surface of Be 12 O 12 . The UV-vis spectrum of the Be 12 O 12 nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH 2 O gas. In addition, the adsorption energies and the electrical sensitivity of the Be 12 O 12 as well as the MBe 12 O 12 nano-cages to CH 2 O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be 12 O 12 as well as MBe 12 O 12 nano-cages as candidate materials for removing and sensing formaldehyde gas.