In court discovering new drugs for the purpose of o ur work is to confirm the tridentate ligand complex ations mechanism 2, 5-Diamino-1, 3, 4-tiadiazole  with Co (II), Ni (II) and Cu (II) using the DFT. The met al chelates have antimicrobial activity and for this we studied the molecular docking of these complex and penicil lin binding proteins (PBPs) for the best complex of the enzyme with the metal complex to discover new drugs. Densi ty functional theory (DFT) was used, using the B3LYP f unctional and the 6-31G (d) basis set. This level o f calculation was used to find the complex structure and Fukui fu nction values (NK), Local indices Nk and chemical r eactivity parameters stemming from conceptual DFT and molecul ar docking using the UCSF Chimera software to predi ct the activity antimicrobial of these complexes and also the enzyme. For our work we confirmed the attack si tes for the ligand 2, 5-Diamino-1, 3, 4-tiadiazole using concep tual DFT and for that training octahedral complex t hat we tune antimicrobial activity. It makes docking of these m etallic complexes to study theirs antimicrobial act ivities with the Chimera software and found that the best complex is copper complex then this is the best inhibitor.