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Two new compounds namely [Zn(L1)phen] 3 1 and Ni(L1)phen(MeOH) 2 (L1 = 3, 5-dichlorosalicylaldehyde thiosemicarbazone) were synthesized by the slow evaporation method at room temperature. The structure of ligand L1 was determined using 1 H NMR and 13 C NMR spectra. X-ray single crystal diffraction analysis revealed that compounds 1-2 can form 3D supramolecular network structures through π···π stacking and hydrogen bonding interactions. The DFT calculation shows that the coordination of ligand and metal is in good agreement with the experimental results. Hirshfeld surface analysis revealed that H…H and Cl…H interactions were the predominant interactions in compounds 1-2. Energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of compounds 1-2. The inhibitory effects of compounds 1-2 against Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) were tested using the paper disk diffusion method (1: E. coli: 18 mm, MRSA: 17 mm, 2: E. coli: 15 mm, MRSA: 16 mm). Ion releasing experiments were conducted to assess the ion release capacity of compounds 1-2 (Zn 2+ , 4 days, 38.33 µg/mL; Ni 2+ , 4 days, 29.12 µg/mL). Molecular docking demonstrated the interaction modes of compounds 1-2 with UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, involving hydrophobic, stacking, hydrogen bonding and halogen bonding interactions. The generation of reactive oxygen species (ROS) in bacteria under the presence of compounds 1-2 were evaluated using a fluorescent dye known as dichlorodihydrofluorescein diacetate (DCFH-DA). Potential antibacterial mechanisms of compounds 1-2 were proposed., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

• Two new compounds Zn(L1) 1 and Ni(L1)(H 2 O) 2 with 2D supermolecule layer structure were synthesized using the slow evaporation method at room temperature. • Compounds 1 showed significant antibacterial activity for MRSA. • Molecular docking of protein and DNA for compounds 1-2 were investigated. • The potential antibacterial mechanism of compounds 1-2 was proposed via combining with theoretical calculation and experimental results. Two novel compounds namely Zn(L1)(H 2 O) 1 and Ni(L1) 2 (L1 = 3, 5-dichlorosalicylaldehyde o-phenylenediamine) were synthesized by the slow evaporation method of aqueous solution at room temperature. The structure of the ligand L1 was optimized using DFT, and it was demonstrated that the potential coordination sites between the calculated metal ions and the ligand structure were consistent with the experimental results. X-ray single-crystal diffraction analysis indicated that compounds 1-2 formed 2D supramolecular layer structures through π ··· π stacking or hydrogen bonding interactions. Hirshfeld surface analysis revealed that Cl...H interactions were the predominant interactions in compounds 1-2. Furthermore, the energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of these compounds. The results of antibacterial experiments for Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) indicated compound 1 was a potential antibacterial agent for MRSA (inhibition zone: 15 mm). The ion release capacity of compounds 1-2 was evaluated by ion release experiments, resulting in the release of Zn(II) ions (24.81 µg/mL after 4 days) and Ni(II) ions (14.40 µg/mL after 4 days). Molecular docking analysis revealed the interaction modes of compounds 1-2 with UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, which involved hydrophobic, stacking, hydrogen bonding, and halogen bonding interactions. Potential antibacterial mechanisms of compounds 1-2 were proposed. Two novel compounds namely Zn(L1) 1 and Ni(L1)(H 2 O) 2 (L1 = 3, 5-dichlorosalicylaldehyde o-phenylenediamine) were synthesized by the slow evaporation method of aqueous solution at room temperature. The structure of the ligand L1 was optimized using DFT, and it was demonstrated that the potential coordination sites between the calculated metal ions and the ligand structure were consistent with the experimental results. X-ray single-crystal diffraction analysis indicated that compounds 1-2 formed 2D supramolecular layer structures through π ··· π stacking or hydrogen bonding interactions. Hirshfeld surface analysis revealed that Cl...H interactions were the predominant interactions in compounds 1-2. Furthermore, the energy framework analysis indicated that dispersion energy played a dominant role in the energy composition of these compounds. The results of antibacterial experiments for Escherichia coli (E. coli) and Methicillin-resistant Staphylococcus aureus (MRSA) indicated compound 1 was a potential antibacterial agent for MRSA (inhibition zone: 15 mm). The ion release capacity of compounds 1-2 was evaluated by ion release experiments, resulting in the release of Zn(II) ions (24.81 µg/mL after 4 days) and Ni(II) ions (14.40 µg/mL after 4 days). Molecular docking analysis revealed the interaction modes of compounds 1-2 with UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) and dihydrofolate reductase (DHFR) in bacteria, which involved hydrophobic, stacking, hydrogen bonding, and halogen bonding interactions. Potential antibacterial mechanisms of compounds 1-2 were proposed. [Display omitted] [ABSTRACT FROM AUTHOR]