In the present paper a series of triphenylphosphine complexes containing mixed ligands like 2-aminothiazole (Ath) and 2-aminotriazole (Atz) have been prepared. The complexes are of the formula MCl 3 ((Pph 3 )(Ath) 2 and MCl 3 ((Pph 3 )(Atz) 2 , M = Ru(III), Ce(III) and La(III). These complexes were characterized by different spectral techniques. Additionally, the computational study has been performed using density functional theory (DFT) and the calculation is used to examine the electronic structure of the synthesized complexes. The biological activities of all the synthesized complexes were evaluated and the comparative account in properties between the triphenylphosphine metal complexes containing 2-aminothiazole and 2-aminotriazole ligands has been made. The DNA-binding property of these metal complexes was investigated using electronic absorption spectroscopy and fluorescence spectroscopy. The antibacterial and antifungal activity against bacterial species (Gram −ve bacteria: Escherichia coli , Salmonella typhi ) and (Gram +ve bacteria: ( Staphylococcus aureus and Bacillus subtilis ) and fungi ( Aspergillus niger and Candida albicans ). The antioxidant study was carried out against the 2,2-diphenyl-1-picrylhydrazyl radical (DPPH · ) which showed that the metal complexes are good antioxidant, as compared to BHT. Further, the in-silico molecular docking study was performed to predict the possible binding sites of the metal complexes.