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, In Silico ADMET and Biological Screening DOI Open Access

Alka,

Seema Gautam, Pratibha Kumari

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 3, 2025

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 (M2), Ni (M3), (M4) complexes of DBPT were also prepared together. Different analytical spectroscopic methods including molar conductance, melting point determination, magnetic moment measurement, FT‐IR, 1 H NMR, mass, EPR, UV–Visible analyses employed to characterize all synthesized compounds. Synthesized their tested against various microorganisms, B.subtilis, S.typhi bacterial, A.flavus, M.phaseolina fungal strains determine potential as antimicrobial agents, using the well‐diffusion method. Gentamycin Amphotericin B used reference drugs. The compounds evaluated for antioxidant properties DPPH assay ascorbic acid a standard drug. Molecular docking was carried out iGEMDOCK software. Theoretical calculations density function theory (DFT) at LANL2DZ level performed Gaussian 09 Furthermore, Lipinski guideline ADMET characteristics assessed SwissADME, ProTox‐II, PASS, Molinspiration online Cu complex exhibited superior biological efficacy based on both in vitro computer‐based theoretical investigations.

Язык: Английский

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, In Silico ADMET and Biological Screening DOI Open Access

Alka,

Seema Gautam, Pratibha Kumari

и другие.

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 3, 2025

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 (M2), Ni (M3), (M4) complexes of DBPT were also prepared together. Different analytical spectroscopic methods including molar conductance, melting point determination, magnetic moment measurement, FT‐IR, 1 H NMR, mass, EPR, UV–Visible analyses employed to characterize all synthesized compounds. Synthesized their tested against various microorganisms, B.subtilis, S.typhi bacterial, A.flavus, M.phaseolina fungal strains determine potential as antimicrobial agents, using the well‐diffusion method. Gentamycin Amphotericin B used reference drugs. The compounds evaluated for antioxidant properties DPPH assay ascorbic acid a standard drug. Molecular docking was carried out iGEMDOCK software. Theoretical calculations density function theory (DFT) at LANL2DZ level performed Gaussian 09 Furthermore, Lipinski guideline ADMET characteristics assessed SwissADME, ProTox‐II, PASS, Molinspiration online Cu complex exhibited superior biological efficacy based on both in vitro computer‐based theoretical investigations.

Язык: Английский

Процитировано

0