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A novel Schiff base ligand (HL), derived from the condensation of phenylethanolamine and quinoline‐2‐carboxaldehyde, and its coordination complexes with some transition metal ions, Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Pd(II), were synthesized. The reported new compounds were characterized using different analytical and spectroscopic techniques. The structure of HL and its cobalt complex was also solved by conventional X‐ray diffraction technique. Hirshfeld surface analysis of the ligand and cobalt complexes was investigated. Interesting structural features with unique hydrogen bonding formation were observed. Molecular geometries of HL and the reported complexes were investigated using the DFT‐B3LYP level of theory. The quantum global reactivity descriptors were also calculated. Biological screening and molecular docking studies of the ligand and complexes are reported to explore their potential application as therapeutic drugs. The biological studies and molecular docking were correlated to each other and with the quantum reactivity descriptors. The studies supported that the complexes could bind to DNA via intercalative mode and showed various DNA binding potency.