Novel metal chelates with antipyrine tridentate azo dye ligand for antimicrobial and antitumor applications: Synthesis, structure affirmation, DFT studies, and molecular docking simulation

Novel azo dye ligand 4‐([2,3‐dimethyl‐5‐oxo‐1‐phenyl‐2,5‐dihydro‐1 H ‐pyrazol‐4‐yldiazenyl)‐3‐hydroxybenzaldehyde ( HL )] and its Co(II), Ni(II), Ru(III), and Zr(IV) metal chelates, were produced and thoroughly described applying modern spectral and analytical approaches. The results showed that HL chelated in tridentate mode, leading to octahedral geometry toward the present metal ions where Co(II), Ni(II), and Zr(IV) complexes exhibit outer sphere hybridization, while the Ru(III) complex exhibits inner sphere hybridization. The calculated particle size values of the complexes reached 41.34, 46.41, 48.67, and 33.37 nm for Co(II), Ni(II), Ru(III), and Zr(IV) chelates, respectively applying the Debye–Scherrer equation on XRD patterns. When compared to its metal complexes, the ligand's antibacterial action against several bacteria demonstrates increased activity. Tests were conducted on A‐549 and PANC‐1 cells to evaluate the compounds' anticancer efficacy against the vinblastine standard. Co(II) nanosized complex exhibited cytotoxicity that was greater than that of the reference medication vinblastine sulfate against A‐549 cell line. It is promising to use the Co(II) complex to create novel anticancer medications. Quantum chemical calculations for ligand and its solid metal complexes were carried out utilizing the DFT of the DMOL3 module. Furthermore, the molecular docking studies were conducted on the A‐549 protein, associated with FGFR1, using the Schrödinger suite. The ligand and the Ru(III) complex exhibit the most potent inhibitory effects on the FGFR1 protein, a receptor tyrosine kinase integral to cellular growth and differentiation.