Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

In the current study, Knoevenagel condensates mediated by ultrasound were created using cinnamaldehyde and physiologically active curcumin. These Knoevenagel condensates have been reacted with 4‐aminoantipyrene to create curcumin Schiff bases. The octahedral geometry of the synthesized transition metal complexes is verified by a range of analytical methods and spectroscopic techniques. It is interesting to note that viscosity tests against calf thymus‐DNA and UV–visible absorption titration are used to confirm the synthetic drugs intercalative binding effectiveness. VLS3D online program was utilized to examine the properties of SWISS ADME. The experimental validation of antioxidant and anti‐inflammatory activity demonstrates that theoretical expectations align with the experimental findings. The minimum inhibitory concentration values of the synthesized complexes show that they are more effective against microbes than ligand. Density functional theory simulations were performed at the B3LYP/6–31G(d) level to examine the complexes' thermodynamic stability and physiological accessibility. Every synthetic molecule has been docked against the bovine serum albumin 3v03 enzyme.

Transition Metal Complexes of Turmeric Schiff Base: A New Avenue for the Development of Antioxidant, Anti‐Inflammatory, and Preliminary Anticancer Therapies via In Silico, In Vitro, and In Vivo Assessments

Michael,

Jeyaraman,

Marimuthu

et al. 2024

Synthesis, Corrosion Inhibition, In Silico ADME, DFT, and Antibacterial Activity of Pyridine‐Based Schiff Base and Its Cu (II) Complex

Chaudhary,

Guragain,

Chaudhary

et al. 2024

Herein, we report the synthesis of an (E)‐N‐(pyridine‐3‐ylmethylene)pyridine‐2‐amine Schiff base (ENppa) and its Cu (II) complex (Cu‐ENppa) using 2‐aminopyridine (2APy) and pyridine‐3‐carbaldehyde (P3C). This study aimed to investigate the ADMET profiles, electronic features, antibacterial and anticorrosion activities of the synthesized ligand, and its Cu (II) complex. The compounds were characterized using various techniques, including CHN analysis, FT‐IR, 1H and 13C NMR, MALDI‐TOF MS, ICP‐MS, SEM, TGA/DTA, UV–visible spectroscopy, and powder X‐ray diffraction (PXRD). The Cu (II) ion exhibited tetrahedral geometry in the complex by coordinating with two nitrogen atoms, one from an imine group and the other from a pyridine ring. UV–visible spectroscopy and magnetic moment data also supported this geometry. TGA/DTA revealed three stages of decomposition at 141°C°C–255°C, 255°C°C–367°C, and 549°C°C–659°C, with CuO as the final residue. PXRD analysis identified ENppa and Cu‐ENppa as nanocrystallites, with crystallinities of 82% and 49%, respectively. Both compounds were highly effective in inhibiting mild steel corrosion in acidic media, with inhibition efficiencies of 97% and 98%, respective for Cu‐ENppa and ENppa. They also exhibited favorable ADME profiles, indicating potential as drug candidates for in silico ADME studies. The antibacterial activity results demonstrated promising efficacy, with Cu‐ENppa showing higher activity than ENppa.

Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes

Bufarwa,

Belaidi,

Abbass

et al. 2024

In our previous study, Schiff base (1) complexes derived from 2,3‐diaminophenazine and metal ions Co(II) (2), Ni(II) (3), Cu(II) (4), and Cd(II) (5) were synthesized and characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The complexes exhibited notable reductions in cancer cell viability, with IC50 values of 0.531 μM Ni(II), 0.630 μM Cu(II), and 0.655 μM Co(II), comparable with the standard drug enzalutamide. The Co(II) complex showed the highest efficacy, while Cd(II) displayed the lowest (IC50 = 0.648 μM). The presence of a phenazine ring in these complexes enhances DNA binding, contributing to their anticancer effects. HOMO‐LUMO calculations revealed energy gaps ranging from 2.525 to 3.294 eV, indicating varying reactivity and potential for biological interactions. Molecular docking studies revealed that compound (1) exhibited the highest binding affinity (−9.19 kcal/mol) for the prostate cancer‐related receptor, with significant hydrogen bond interactions. Molecular dynamics simulations over 100 ns demonstrated stable binding, with RMSD values below 1.5 Å, and RMSF analysis provided insights into protein flexibility. ADMET studies revealed favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB = 0.64), and high human intestinal absorption (68.47%–88.79%). No inhibition of CYP2D6 was observed, suggesting low risk for drug–drug interactions. These Schiff base‐metal complexes show promising anticancer activity and favorable ADMET profiles, indicating their potential as therapeutic agents for prostate cancer treatment.