The release of Non-Steroidal Anti-Inflammatory drugs (NSAIDs) such as Ibuprofen (Ibu), Naproxen (Nab) and Diclofenac (Dic) to the aquatic system cause serious environmental problems. In this study, green-synthesized copper nanoparticles (Cu NPs) have been used as nano-adsorbent for the removal of Ibu, Nab, and Dic from wastewater samples. Formation of Cu NPs was confirmed by different analytical techniques. The adsorption parameters such as temperature, pH, adsorbate concentration, adsorbent dose and contact time were studied. The best removal results were obtained at these conditions: temperature 298 K, pH = 4.5, 10.0 mg Cu NPs, 60 min. At these conditions, the removal percentage of Ibu, Nap, and Dic were found to be 74.4, 86.9 and 91.4% respectively. The maximum monolayer adsorption capacities were calculated as 36.0, 33.9 and 33.9 mg/g for Dic, Nap, and Ibu respectively. The kinetic studies conducted that the sorption process obeyed the second order kinetic model, while the thermodynamic results revealed that the adsorption process was spontaneous, endothermic (+23.8, +40.8 and +38.3 kJ/mol for Ibu, Nap and Dic respectively). The results revealed that green-synthesized copper nano-adsorbent may be used for the removal of the anti-inflammatory drugs from real wastewater efficiently.

A nicotinamide-based derivative was designed as an antiproliferative VEGFR-2 inhibitor with the key pharmacophoric features needed to interact with the VEGFR-2 catalytic pocket. The ability of the designed congener ((E)-N-(4-(1-(2-(4-benzamidobenzoyl)hydrazono)ethyl)phenyl)nicotinamide), compound 10, to bind with the VEGFR-2 enzyme was demonstrated by molecular docking studies. Furthermore, six various MD simulations studies established the excellent binding of compound 10 with VEGFR-2 over 100 ns, exhibiting optimum dynamics. MM-GBSA confirmed the proper binding with a total exact binding energy of −38.36 Kcal/Mol. MM-GBSA studies also revealed the crucial amino acids in the binding through the free binding energy decomposition and declared the interactions variation of compound 10 inside VEGFR-2 via the Protein–Ligand Interaction Profiler (PLIP). Being new, its molecular structure was optimized by DFT. The DFT studies also confirmed the binding mode of compound 10 with the VEGFR-2. ADMET (in silico) profiling indicated the examined compound’s acceptable range of drug-likeness. The designed compound was synthesized through the condensation of N-(4-(hydrazinecarbonyl)phenyl)benzamide with N-(4-acetylphenyl)nicotinamide, where the carbonyl group has been replaced by an imine group. The in-vitro studies were consonant with the obtained in silico results as compound 10 prohibited VEGFR-2 with an IC₅₀ value of 51 nM. Compound 10 also showed antiproliferative effects against MCF-7 and HCT 116 cancer cell lines with IC₅₀ values of 8.25 and 6.48 μM, revealing magnificent selectivity indexes of 12.89 and 16.41, respectively.

Graphene-based metal oxide nanocomposites are interesting and promising kinds of nanocomposites due to their large specific area, fast kinetics, and specific affinity towards heavy metal contaminants. In this work, a facile and cost-effective route was used to synthesize CdO nanoparticles (CdO NPs) and graphene-based CdO nanocomposite (G–CdO). The prepared nanomaterials were characterized and explored for lead removal from water. Both CdO NPs and G–CdO composite exhibited excellent sorption capacity of 427 and 398 mg g⁻¹, respectively, at pH 4.8 and T = 298 K, which was superior to individual graphene and many other adsorbents. The results indicated that the recovered nanomaterials endure 4 times recyclability retaining up to 89% lead uptake efficiency. To complement the experimental study, DFT calculations were performed to investigate the stability of the formed G–CdO composite compared to CdO NPs; the reactivity of G–CdO compared to plain graphene as well as the interaction insights between graphene and CdO clusters were studied using natural-bond-orbital (NBO), electron-localization-function (ELF) and reduced-density-gradient (RDG) analyses.

Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential of the designed compound was revealed via a molecular docking study that showed the appropriate binding. Then, MD simulation (six studies) over a period of 100 ns was performed to confirm the precise binding and optimum energy. Additionally, MM-GBSA reaffirmed the perfect binding, exhibiting a total precise energy of −40.38 Kcal/Mol. The MM-GBSA experiments named the essential amino acids in the protein–ligand interaction, employing the binding energy decomposition and revealing the diversity of interactions of compound 7 inside the VEGFR-2 enzyme. As compound 7 is new, DFT experiments were utilized for molecular structure optimization. Additionally, the DFT results validated the coherent interaction of compound 7 with the VEGFR-2 enzyme. A good value of drug-likeness of compound 7 was acknowledged via in silico ADMET studies. Interestingly, the experimental in vitro prohibitory potential of compound 7 was better than that of sorafenib, demonstrating an IC₅₀ value of 25 nM. Notably, the strong inhibitory effects of compound 10 against two cancer cell lines (MCF-7 and HCT 116) were established with IC₅₀ values of 12.93 and 11.52 μM, disclosing high selectivity indexes of 6.7 and 7.5, respectively.