Synthesis, characterization, DFT, docking, antimicrobial and thermal study of pyrimidine - carbonitrile ligand and its metal complexes.

• Synthesis, characterization of pyrimidine - Carbonitrile ligand and its metal complexes. • Mass and suggested fragmentation for the studied ABTTPC ligand. • Thermo gravimetric analysis and magnetic moment and UV–Visible spectroscopic studies of ABTTPC ligand and metal (II) complexes. • Molecular geometry optimization, atomic charges, bond lengths and bond angles of ABTTPC ligand and metal (II) complexes. • Powder X-ray diffraction pattern of ABTTPC ligand and metal (II) complexes. Elements, molar conductivity, IR, electronic absorption, magnetic susceptibility, and thermal decomposition data were used to describe single-core pyrimidine-carbonitrile complexes of the type [M(L) 2 (H 2 O) 2 ]Cl 2. (M = Co(II), Ni(II), Mn(II), Zn(II), Cu(II)and Cd(II)) and [Fe(L) 2 (H 2 O) 2 ]Cl 3. Elemental analyses, IR, 1HNMR , and mass spectral study were used to establish the identification and purity of the synthesized pyrimidine ligand (L). The DFT-B3LYP computational approach was used to conduct a theoretical analysis of (L) to support experimental findings. According to X-ray powder diffraction, the Fe(III) complex is amorphous, but the Cu(II), Co(II), Ni(II), and Mn(II) complexes also contain crystalline phases. Through molecular docking studies, it revealed good docking in the minor groove of the DNA of the Gram-negative bacteria (E. coli (3t88) and 5i39— P. aeruginosa), the Gram-positive bacteria (3ty7— S. aureus), and the fungi (C. albicans (1M78) receptors. When tested against multi-stranded microorganisms such as Gram-positive bacteria (Staphylococcus aureus and Staphylococcus mutans), Gram-negative bacteria (Escherichia coli, Klebsiella pneumonia, and Pseudomonas aeruginosa), and fungal species (Candida albicans and Aspergillusniger), the ligand and its metal complexes were found to have very good potency for their antibacterial and antifungal activity. [ABSTRACT FROM AUTHOR]