New Development of Triaminepyrimidine Derived Tridentate Schiff's Base Ligand and Its Mn (II), Co (II), Ni (II), Cu (II) Complexes: Synthesis, Spectral, Molecular Docking, DFT, <i>In Silico</i> ADMET and Biological Screening
Alka, Seema Gautam, Pratibha Kumari, Vijay Kumar Vishwakarma, Madhur Babu Singh, Prashant Singh, Pallavi Jain
Abstract
ABSTRACT In this study, N2,N4‐Bis[4‐(dimethylamino)benzylidene]pyrimidine‐2,4,6‐triamine ligand (DBPT) derived from 4‐(dimethylamino)benzaldehyde, and 2,4,6‐triaminepyrimidine. Mn (II) (M1), Co (II) (M2), Ni (II) (M3), and Co (II) (M4) complexes of DBPT were also prepared together. Different analytical and spectroscopic methods including molar conductance, melting point determination, magnetic moment measurement, FT‐IR, 1 H NMR, mass, EPR, and UV–Visible spectroscopic analyses were employed to characterize all synthesized compounds. Synthesized ligand and their complexes were tested against various microorganisms, B.subtilis, S.typhi bacterial, and A.flavus, M.phaseolina fungal strains to determine their potential as antimicrobial agents, using the well‐diffusion method. Gentamycin and Amphotericin B were used as reference drugs. The compounds were evaluated for their antioxidant properties using DPPH assay using ascorbic acid as a standard drug. Molecular docking was carried out using iGEMDOCK software. Theoretical calculations of density function theory (DFT) at the LANL2DZ level were performed using Gaussian 09 software. Furthermore, the Lipinski guideline and ADMET characteristics were also assessed using SwissADME, ProTox‐II, PASS, and Molinspiration online software. The Cu (II) complex exhibited superior biological efficacy based on both in vitro and computer‐based theoretical investigations.