Heterocyclic compounds, including isoquinoline derivatives with oxygen and sulfur groups, are important in anticancer drug discovery. They show strong biological activity and structural diversity. Medicinal studies, molecular docking, and DFT analysis help understand their effectiveness, binding ability, and stability. For this purpose, we synthesized a new isoquinoline derivative (AHIC). Its structure was verified by single-crystal X-ray analysis. The compound's geometry, FMO, and MEP were analyzed using DFT, supported by experiments. Hirshfeld surface, 3D energy framework, NLO, and NBO analyses identified hydrogen bonds affecting crystal packing. The compound shows strong NLO properties, high charge transfer, and stability, suggesting potential as an anticancer drug. The medicinal potential of AHIC was evaluated through an in silico approach in which it proved to be an effective candidate for anticancer drug development as it efficiently bound with the target substrates with binding energies of −6.87 and −6.31 Kcal/mol along with ligand efficacies of −0.24 and −0.22 Kcal/mol against Tdp1 and EGFR substrates. The MD simulation studies showed the stability of the ligand-protein complexes by calculating the RMSD for the conformation changes in the protein structure over the simulation trajectory and RMSF and SASA parameters for the accessibility of water molecules in the cell-like environment.

This work involves synthesis, characterization, crystal data investigation, Hirshfeld surface analysis, and DFT calculations of a new tatrahydroisoquinoline derivative, namely, 7-Acetyl-4-cyano-1,6-dimethyl-3-ethoxycarbonylmethylthio-6-hydroxy-8-(3-pyridyl)-5,6,7,8-tetrahydroisoquinoline (ACTQ). The crystal structure is determined by single crystal XRD, which showed that O-HO, C-HO, C-HN hydrogen bonding interactions, along with C-Nπ and C-Hπ, participate in the stabilization of the supramolecular assembly. A density functional theory (DFT) study was performed to investigate the electronic and geometric properties of ACTQ in its gaseous state. Geometry optimization revealed that the S–C bonds exhibited the longest bond lengths, whereas the O–H bond was the shortest. The subsequent NBO, QTAIM and NCI analyses showed that a weak intramolecular O-HO hydrogen bond exists in ACTQ. Although NCI also derived from the Bader’s AIM theory, the NCI result showed a difference with respect to the QTAIM result in this study. The ACTQ was subjected to structural activity relationship analysis, based on which GSK-3β was taken, and molecular docking analysis was performed. In addition to this, ADMET was also carried out to understand the future drug candidacy.

Phthalates, including dibutyl phthalate (DBP) and di(2-ethylhexyl) phthalate (DEHP), are widely
used plasticizers associated with male reproductive toxicity. This study evaluated the dose- and
temporal-dependent effects of DBP and DEHP (100, 200, and 400 mg/kg for 15 days) on testicular
structure and function in immature Swiss albino mice at 36, 45, 50, and 70 days of age. Biochemical
analyses revealed significant glutathione depletion accompanied by increased nitric oxide and lipid
peroxidation levels, suggesting oxidative imbalance. Histological evaluation demonstrated severe
dose-dependent testicular injury, particularly at 36–45 days, with the 400 mg/kg groups showing 100%
damaged seminiferous tubules and marked reductions in Johnsen’s scores (3.5 ± 0.17 vs. 9.9 ± 0.10 in
controls). Increased Caspase-3 and NF-κB expression suggested possible involvement of apoptotic
and inflammatory responses. Longitudinal assessment from 50 to 70 days revealed a dose-dependent
recovery pattern, with substantial restoration in lower-dose groups, whereas higher doses remained
associated with persistent tubular damage at 70 days (47.0% in DBP and 58.8% in DEHP groups).
These findings suggest that the severity of testicular injury and the extent of recovery are influenced
by phthalate exposure dose. Therefore, further studies are required to fully understand the underlying
molecular mechanisms.

Cadmium (Cd) is a dangerous heavy metal that is non-degradable in the environment. Many organs can accumulate Cd
and adversely affect organ function and health. Cd is considered as a teratogenic and embryotoxic agent. This study aims
to evaluate the teratogenicity of Cd at concentrations lesser than the permissible and its effects on the heart during chick
embryogenesis. Fertilized eggs of the chick Gallus domesticus were divided into; control, saline injected and four experimental
groups injected with single doses of 5, 25, 50 or 75 μM of CdCl2.
Histological observations of the heart before hatching
and the cardiomyocytes after hatching were recorded. Morphometric measurements of heart chambers were achieved at 3,
4 and 6 days of incubation. Electrocardiograph and respiratory rate were recorded at tenth day. Different cardiac problems
had been brought on by Cd. In comparison to controls, the heart looked much larger, and in certain cases, growth retardation
was seen. Degeneration in heart walls and malformations of dorsal aorta were noticed. Morphometrically, the width and wall
thickness of heart chambers showed significant changes. Heart beats and respiratory rate significantly decreased compared to
control. The cardiotoxic effect of Cd on heart compartments structure and function was dose dependent. One of Cd toxicity
is its ability to induce cellular oxidative stress. The heart in particular is sensitive to oxidative stress. Cardiac oxidative stress
might intensify heart failure and promote disease progression. Calcium is one of the components that is needed for normal
heart work. Cd might interfere with calcium metabolism by removing it from the body.

Background Breast cancer is the most common cancer affecting women, and plasma-activated water (PAW) is emerging as a potential therapeutic approach. While early results are encouraging, additional research is necessary to assess its long-term effects and identify the most effective methods of application. Therefore, this study aimed to investigate the effects of PAW on an MCF7 breast cancer mouse model. Methods A total of eighteen BALB/c mice were divided into three groups (n=6/group): one negative control group and two tumor groups injected with MCF7 cells. After 91 days of MCF7 injection, the tumor groups received either distilled water (DW) or PAW (for 3 min) twice weekly via oral gavage for 28 days. Results The results revealed that the conductivity, H2O2, and NO2- values were significantly higher for PAW than for DW, while pH was lower (P<0.001). Hematological analysis showed an increase in neutrophil counts, neutrophil %, eosinophil %, and neutrophil/lymphocyte ratio in MCF7 and PAW groups. Conversely, there were reductions in red blood cells (RBC), platelets (PLT), hemoglobin (HGB), and hematocrit (HCT) percentages, while mean corpuscular hemoglobin concentration (MCHC) increased. Both the control and PAW groups had higher total antioxidants and levels of α-L-fucosidase, while MCF7 had elevated arginase levels. The CD44⁺/CD24⁻ and CD44⁺/CD24⁺ cell populations were highest in the MCF7 group and reduced in the PAW group. The percentage of parent cells in late apoptosis was significantly higher in the PAW group than in the MCF7 and DW groups. Histopathology analysis revealed carcinoma features in the MCF7 group, while PAW reduced these effects. Immunostaining showed increased ER-α and Caspase-3 expression in the MCF7 group, with PAW moderating expression levels. Conclusions Overall, these findings suggest that PAW may offer promising therapeutic applications in managing oxidative stress and hindering cancer cell progression.

Plasma-activated water (PAW) is a new technology applied in biomedical research, agriculture, and the food industry. However, its safety and long-term efects require further investigation. Therefore, the current study was designed to evaluate the impact of PAW oral gavage on body weight, food intake, behavior (tail suspension test and open feld test), internal organs relative weight, blood biochemical indicators, intestinal microbiota and liver and kidney histopathology in 10-week-old female mice (n=30). Mice were divided into three groups each containing 10 mice received orally (gastric lavage) either distilled water (DW), or DW exposed to cold atmospheric plasma (CAP) for 3 min (PAW-3), or 15 min (PAW15) a dose of 200 μl/mice (3 times/week) for 4 weeks. Compared with the DW, the results showed that both PAW-3 and PAW-15 signifcantly increased urea concentration (P=0.044). The PAW-3 group showed a signifcantly higher neutrophil/ lymphocyte ratio (P=0.043), and higher lactobacilli count (P=0.002). However, PAW-15 showed signifcantly higher alkaline phosphatase levels (P=0.039), and a signifcantly lower coliform count (P<0.001). No signifcant diferences (P>0.05) in body weight, food intake, organ relative weights, behavior tests, or major biochemical parameters were observed. Liver and kidney tissues in PAW-treated groups, particularly PAW-15, exhibited severe pathological changes, including hepatocellular necrosis, glomerular atrophy, interstitial infammation, and tubular degeneration, indicating substantial organ damage associated with PAW exposure. In conclusion, PAW’s impact on biochemical markers, microbiota, and organ health raises safety concerns, warranting further long-term studies