N 2 O 2 ‐Based Schiff Base Metal Complexes: Synthesis, Characterization, In Vitro Antimicrobial Assessment With In Silico Cytotoxicity and Monkeypox Virus Evaluation

ABSTRACT A novel Schiff base ligand (L3) was prepared via a combination of unprecedented precursors 1,8‐diamminonapthalene and 3‐hydroxy‐4‐methoxy‐benzaldehyde, which was further employed for the preparation of metal complexes by the chloride salts of Co(II), Ni(II), Cu(II), and Zn(II) ions. Varied spectral and analytical techniques were utilized to determine the structures of the synthesized compounds. Powder XRD corroborated the crystalline nature of the synthesized compounds. Furthermore, molecular docking was utilized to assess the biological efficacies of the synthesized complexes against various cancer cell lines as well as against Mpox virus. The results garnered expose the promising binding affinity of metal complexes in comparison to ligand with breast cancer (Pdb‐ 2ING), ovarian cancer (Pdb‐ 3W2S), and melanoma cancer (Pdb‐ 2OPZ) cell lines, while in the case of Mpox virus E5 (Pdb‐ 8XJ6) and Monkeypox virus DNA (Pdb‐ 8J8F), the results dispose the highest efficiency of nickel and copper complexes. The drug‐like nature of the synthesized ligand and the metal complexes has been investigated via in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, which reveal their persuasiveness as a drug. In addition to this, synthesized ligand and metal complexes were evaluated for their biological effectualness against various bacterial and fungal strains. The result scored illustrates the eminent potency of the synthesized metal complexes. To the best of our knowledge, this is the first report of Schiff base metal complexes that simultaneously demonstrates significant antimicrobial, anticancer, and anti‐pox viral activities, thereby establishing their unique multi‐target biological potential.