Theoretical studies of new Schiff base ligand derived from 1,3‐diaminopropane and 2‐acetyl ferrocene and studying some applications of its metal complexes.

A novel bidentate Schiff base ligand (L) and some d‐transition metal chelates (Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II)) were synthesized and characterized using various physicochemical and spectroscopic techniques like elemental analysis, IR, mass, UV–visible and thermal analysis. The spectroscopic data suggested that the parent Schiff base ligand coordinated to the metal ions through both imine nitrogen atoms. The molecular and electronic structure of the free ligand was optimized theoretically, and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. The free ligand and its complexes were screened for their antimicrobial activities for various pathogenic bacteria and fungi. The anticancer activities of the free ligand, Cr (III), Mn (II) and Fe (III) complexes were screened against MCF‐7 cell line and found that Mn (II) complex has the lowest IC50 (15.90 μg/ml). Molecular docking was used to predict the binding between the free ligand with receptor of mutant human androgen (ARccr) derived from androgen‐independent prostate cancer (1GS4), crystal structure of yeast‐specific serine/threonine protein phosphatase (ppz1) of Candida Albicans (5JPE) and crystal structure of renal tumor suppressor protein, folliculin (3 V42) and to identify the binding mode and the crucial functional groups interacting with the three proteins. Highlights: Novel ferrocene‐based Schiff base ligand was prepared and its metal complexes.Many Physicochemical tools are used for characterization.The ligand is optimized theoretically using DFT calculations.Biological activity, anticancer activity and molecular docking studies are evaluated. [ABSTRACT FROM AUTHOR]