The medication bromhexine (BHX) is well‐known for its unique properties and therapeutic advantages, with prospective uses in the prevention and treatment of cancer growth and bacterial infections. The current research describes the synthesis of a unique series of mixed ligand complexes of Cr(III), Fe(III), Ni(II), Mn(II), Cu(II), Co(II), Zn(II), and Cd(II) produced from BHX (1ry ligand) and 1,10‐phenanthroline (Phen; 2ry ligand) and distinguished by spectral. The two ligands' potential for coordination with metal ions has been suggested in view of chemical analysis and spectral (1H‐nuclear magnetic resonance, ultraviolet–visible, and mass spectrometry) and thermal studies. BHX and Phen are neutrally bidentately coupled to the metal ions, according to infrared spectral study. The general formula of [M(BHX)(Phen)(H2O)n.Clm] was suggested using the molar conductivity, elemental analyses, and thermal information of the complexes that were produced. Where M = Fe(III) (n = y = 2, m = 0, and x = 3), Co(II) (n = x = 2, m = 0, and y = 3), Ni(II) (n = x = 2, m = 0, and y = 6), and Cd(II) (n = x = y = 2 and m = 0) with an octahedral geometry was proposed. Thermal analyses revealed that the complexes lost anionic part and organic ligands in continual changes after first losing water molecules of hydration. Compared with their parent BHX ligand, the mixed ligand complexes demonstrated promising microbiological activities against a variety of bacterial species, including Gram‐positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram‐negative bacteria (Escherichia coli and Pseudomonas aeruginosa). According to the results, mixed ligand complexes are more efficient than the parent BHX and Phen ligands. The complexes moderately inhibit the development of the MCF‐7 antibreast cancer cell line. The chemistry of the linking energy, H‐bond, and hydrophobic interactions of the BHX ligand and its mixed Cu(II) complex with Phen are revealed by molecular docking investigations with the crystal structure of S. aureus nucleoside (PDB: 3Q8U) and human prostate‐specific antigen (PDB: 3QUM).
