L-Ornithine decarboxylase (ODC) is the rate-limiting enzyme of de novo polyamine synthesis in humans and fungi. Elevated levels of polyamine by over-induction of ODC activity in response to tumor-promoting factors has been frequently reported. Since ODC from fungi and human have the same molecular properties and regulatory mechanisms, thus, fungal ODC has been used as model enzyme in the preliminary studies. Thus, the aim of this work was to purify ODC from fungi, and assess its kinetics of inhibition towards various compounds. Forty fungal isolates were screened for ODC production, twenty fungal isolates have the higher potency to grow on L-ornithine as sole nitrogen source. Aspergillus terreus was the most potent ODC producer (2.1 µmol/mg/min), followed by Penicillium crustosum and Fusarium fujikuori. These isolates were molecularly identified based on their ITS sequences, which have been deposited in the NCBI database under accession numbers MH156195, MH155304 and MH152411, respectively. ODC was purified and characterized from A. terreus using SDS-PAGE, showing a whole molecule mass of ~110 kDa and a 50 kDa subunit structure revealing its homodimeric identity. The enzyme had a maximum activity at 37 °C, pH 7.4–7.8 and thermal stability for 20 h at 37 °C, and 90 days storage stability at 4 °C. A. terreus ODC had a maximum affinity (Km) for l-ornithine, l-lysine and l-arginine (0.95, 1.34 and 1.4 mM) and catalytic efficiency (kcat/Km) (4.6, 2.83, 2.46 × 10−5 mM−1·s−1). The enzyme activity was strongly inhibited by DFMO (0.02 µg/mL), curcumin (IC50 0.04 µg/mL), propargylglycine (20.9 µg/mL) and hydroxylamine (32.9 µg/mL). These results emphasize the strong inhibitory effect of curcumin on ODC activity and subsequent polyamine synthesis. Further molecular dynamic studies to elucidate the mechanistics of ODC inhibition by curcumin are ongoing.

A novel ruthenium(III)–pyrimidine Schiff base was synthesized and characterized using different analytical and spectroscopic techniques. Molecular geometries of the ligand and ruthenium complex were investigated using the DFT-B3LYP level of theory. The quantum global reactivity descriptors were also calculated. Various biological and molecular docking studies of the complex are reported to explore its potential application as a therapeutic drug. Cytotoxicity of the complex was screened against cancer colorectal (HCT116), breast (MCF-7 and T47D), and hepatocellular (HepG2) cell lines as well as a human normal cell line (HSF). The complex effectively inhibited the tested cancer cells with variable degree with higher activity towards HepG2 (IC₅₀ values were 29 μM for HepG2, 38.5 μM for T47D, 39.7 μM for HCT, and 46.7 μM for MCF-7 cells). The complex induced apoptosis and cell cycle arrest in the S phase of HepG2 cells. The complex significantly induced the expression of H2AX and caspase 3 and caspase 7 gene and the protein level of caspase 3, as well as inhibited VEGF-A and mTOR/AKT, SND1, and NF-kB gene expression. The molecular docking studies supported the increased total apoptosis of treated HepG2 cells due to strong interaction of the complex with DNA. Additionally, the possible binding interaction of the complex with caspase 3 could be responsible for the elevated activity of caspase 3–treated cells. The score values for the two receptors were −3.25 and −3.91 kcal/mol.

Heavy metals are chemical elements that have a specific gravity at least five times that of water. Some heavy metals, such as lead, mercury and cadmium have hazardous effects on human health. These metals become toxic when an increase from the normal level allowed. Many workers are exposed to heavy metals in the fuel stations. The present study was aimed to evaluate the effects of some heavy metals (pb and Cd) on oxidant (MDA) and antioxidants (TAC, SOD, Zn, Cu, and Mg, Vit. C and Vit. K) in workers of fuel station compared with healthy control group in Hilla city-Iraq. The study was conducted on different area of Hilla city fuel stations. The study included 60 workers who have been working for at least 6 months, all of them were males. Sixty healthy volunteers serve as healthy control group, also all of them were males. Aged between (18) and (50) years for workers and control group. The results revealed that Pb and Cd and MDA levels significantly higher in the blood of workers than healthy controls (p <0.01) respectively. This study also found a significant decrease in the levels of TAC, SOD, Zn, Cu, and Mg, Vit. C and Vit. K in the blood of workers than healthy controls at (p <0.05) respectively. The present study suggests the exposure to heavy metal pollution in the work place (fuel stations) led to increase in the oxidative stress in workers which decreased the antioxidant levels.

Nanoinformatics is a next-generation method for designing and simulating nanodrug candidates. It involves combining bioinformatics and quantum tools to predict and evaluate drugs. This approach addresses scientific problems in cheminformatics, configuration optimization, drug development, and administration. The integration of bioinformatics and quantum tools is crucial for the understanding of these advancements.

A novel ruthenium(III)-pyrimidine Schiff base was synthesized and characterized using different analytical and spectroscopic techniques. Molecular geometries of the ligand and ruthenium complex were investigated using the DFT-B3LYP level of theory. The quantum global reactivity descriptors were also calculated. Various biological and molecular docking studies of the complex are reported to explore its potential application as therapeutic drug. Cytotoxicity of the complex was screened against cancer colorectal (HCT116), breast (MCF-7 and T47D), hepatocellular (HepG2) cell lines as well as human normal cell line (HSF). The complex effectively inhibited the tested cancer cells with variable degree with higher activity towards HepG2. The complex induced apoptosis and cell cycle arrest in the S phase of HepG2 cells. The complex significantly induced the expression of H2AX, and caspase 3 and caspase 7 gene and protein level of caspase 3 as well as inhibited VEGF-A, and mTOR /AKT, SND1, NFkB gene expression. The molecular docking studies supported the increased the total apoptosis of treated HepG2 cells due to strong interaction of the complex with DNA. Also, the possible binding interaction of the complex with caspase 3 could be responsible for the elevated activity of caspase 3 treated cells.