Molecular Docking, ADMET Prediction, DFT, and Biological Studies of Zinc (II) Macrocyclic Complexes

The amide macrocyclic complexes of zinc (ZnMc1, ZnMc2, and ZnMc3) were synthesized through template condensation of oxalic acid with different diamines (p-phenylenediamine, ethylenediamine, and propylenediamine). These zinc complexes were characterized using FT-IR, UV-Vis, conductance measurements, and DFT analysis, then tested for in vitro antibacterial and anticancer activities against Bacillus subtilis and HCT-15 cell lines, respectively. The results suggest that the complexes have promising antimicrobial and anticancer properties. The molecular structures of these zinc (II) complexes were also optimized theoretically, and their electronic and thermodynamic properties were determined with density functional theory (DFT). Finally, molecular docking studies using AutoDock evaluated the biological relevance of the synthesized complexes, identifying the most effective binding modes between the complexes and the receptor protein's active site. Two protein receptors, 6COX and 7AHL, were used to dock the macrocyclic complexes. The binding energies provide insights into their pharmaceutical potential. SwissADME and pkCSM were used to predict pharmacokinetic properties and toxicity. The ADMET profile of these macrocyclic architectures revealed their oral bioavailability and drug-like properties. Zinc complexes are known for their medicinal applications. So, these complexes were synthesized and studied as promising drug candidates for the future, though further research is needed to develop potent inhibitors.