Antimicrobial and Bioinformatic Modelling Studies of Isatin Mixed Ligand and Some Ternary Chelates

Abstract

Synthesis of some ternary complexes with isatin (ISA) as primary ligand and N,N,N,N-tetramethyl ethylene diamine (TMEDA) as secondary ligand with a series of metal ions (M) Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) is presented. IR, elemental analysis, melting point, molar conductance, mass and thermal analysis were applied to characterize the prepared compounds. Conductometry measurements reveal that all complexes are non-electrolytes except Cr(III), Mn(II), Fe(III) and Co(II) complexes. In the light of magnetic and solid reflectance techniques, all prepared complexes were suggested in an octahedral geometry. ESR study of Cu(II) complex prove its octahedral geometry. The mixed ligand complexes were found to have the formulae [M-(ISA)(TMEDA)Cl 2 ] where M = Ni(II), Cu(II) and Zn(II); [M-(ISA)(TMEDA)Cl 2 ]Cl n .xH 2 O in case of M = Cr(III), Fe(III) and Cd(II) (where n = l, x = 0 for Cr(III), n = l, x = 0 for Fe(III) and n = 0, x = 2 for Cd(II) and [M(ISA)(TMEDA)Cl(H 2 O)]Cl in case of M = Mn(II)and Co(II). Antimicrobial activity of some complexes are higher than parent ligands. Molecular docking study confirmed the importance of Cu(II), Ni(II) and Cr(III) complexes as they have the highest interaction with the receptors of crystal structure of S.aureus nucleoside (PDB ID: 3Q8U), E. coli (PDB: 3T88) and protein phosphatase (PPZl) of C. albicans (PDB: 5JPE) with minimum binding energy of À 2l.5, À 7.2 and À 45.6 kcal/mol, respectively.

Spectral, XRD, morphological, DFT, and molecular modeling investigations of newly prepared isatin Schiff base complexes

“…Screening activity of ligand and metal complexes against Gram‐positive, G‐negative bacteria and two strains fungi using agar diffusion technique was investigated. A. fumigatus and C. albicans fungi, Staphylococcus aureus and Bacillus subtilis as Gram‐positive bacteria, and Escherichia coli and Salmonella species as Gram‐negative bacteria were chosen to be tested 8,10,11 . Procedure details are submitted as supporting information File S7.…”

“…A. fumigatus and C. albicans fungi, Staphylococcus aureus and Bacillus subtilis as Gram-positive bacteria, and Escherichia coli and Salmonella species as Gram-negative bacteria were chosen to be tested. 8,10,11 Procedure details are submitted as supporting information File S7. By deducting the diameter of the inhibitory zone, the antibacterial activity could be determined.…”