Karim, AmirAmirKarimShabnam, SheebaSheebaShabnamUllah, NajeebNajeebUllahIqbal, MuhammadMuhammadIqbalMalekshah, Rahime EshaghiRahime EshaghiMalekshahHaribabu, JebitiJebitiHaribabuHsu, Sodio C. N.Sodio C. N.Hsu2026-07-072026-07-072026JOURNAL OF MOLECULAR STRUCTURE, 1356, 145137 (2026). https://doi.org/10.1016/j.molstruc.2025.1451370022-28601872-8014https://hdl.handle.net/20.500.12740/24748In this study, a series of new Zn(II) carboxylate complexes were successfully synthesized and characterized using various spectroscopic techniques and single-crystal X-ray diffraction (SC-XRD) analysis. The UV-Vis spectra revealed both ligand-to-metal charge transfer (LMCT) bands and characteristic pi-pi* transitions of the aromatic moieties, while FTIR data confirmed the structural integrity and coordination behavior of the ligands upon complexation. The 1H/13C NMR spectra further supported coordination, exhibiting notable chemical shift variations relative to the free ligands. The crystal structure of complex C2, determined by SC-XRD, validated the proposed coordination geometry around the Zn(II) center. All the synthesized complexes showed moderate to significant antimicrobial activity, with C2 exhibiting the highest antifungal potential, likely due to its cyclohexyl moiety. Antibacterial tests revealed greater efficacy against Gram-positive than Gram-negative bacteria. Molecular docking showed that C2 had the strongest binding affinity toward bacterial beta-lactamases (PDB: 4HBT, 1MWU), correlating with its higher lipophilicity from ADMET predictions. DFT-D and Monte Carlo simulations provided insights into electronic structure and drug-loading interactions with 2HP beta CD. Together, experimental, biological, and computational results highlight the structural features, coordination behavior, and pharmaceutical potential of the synthesized Zn(II) carboxylate complexes.Zn(II) complexesBioactivitiesDFT-DSwiss ADME2-hydroxypropyl-beta-cyclodextrinArticulohttps://doi.org/10.1016/j.molstruc.2025.145137