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

The amide macrocyclic complexes of zinc [ZnMc1, ZnMc2, and ZnMc3 (1–3)] were synthesized through template condensation of oxalic acid with different diamines, p-phenylenediamine, ethylenediamine, and propylenediamine, respectively. These zinc complexes (1–3) were characterized using FT-IR, UV-Vis, IHNMR spectral studies, conductance measurements, and DFT analysis. Compounds 1–3 were also tested for in vitro antibacterial and anticancer activities against Bacillus subtilis and HCT-15 cell lines. The results suggest that these complexes have promising antimicrobial and anticancer properties. The molecular structures of these zinc (II) complexes (1–3) were also optimized theoretically, and their electronic and thermodynamic properties were determined with density functional theory (DFT). Finally, molecular docking studies using Auto Dock, 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 (1–3) revealed their oral bio-availability and drug-like properties. Zinc complexes are well-known for their medicinal applications, so the present work was aimed to synthesize and study their promising behavior as drug candidates for the future. However, further research and optimization strategies are required to enhance their biological activity and develop them into potent inhibitors.