New Co(II) Schiff base complexes of 3-ethoxy-4-hydroxybenzaldehyde and chlorophenyl ethylamine derivatives as potent antimicrobial agents: Design, synthesis, molecular docking, DFT calculations, and in silico ADME profiles

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While antimicrobial medications are widely available around the world, interactions between antibiotics and biological targets exploit the target, resulting in the development of drug-resistant bacteria and microbiomes. In the case of antibiotics, drug-resistant s have developed as a worldwide health concern, necessitating the development of novel antimicrobial medicines that can target these hazardous microbiomes in safe, dependable, and effective ways. In this work, we explore the antimicrobial effects of two newly synthesised Co(II) Schiff base complexes derived from 3-ethoxy-4-hydroxybenzaldehyde and chlorophenyl ethylamine (4a and 4b, respectively). Results demonstrated that both 4a and 4b exhibited antibacterial activity against different Gram-positive and Gram-negative strains as determined by the MIC. The calculations of ADME performed suggested satisfactory results. A computational study was performed by DFT theory, including geometry optimization and molecular docking studies to ascertain the binding of both complexes 4a and 4b to three biological targets, viz., DNA gyrase, and the enzymes involved in type-II fatty acid synthesis, FabZ and FabI. The comparative results of molecular docking suggested a higher binding affinity of complex 4b than 4a with the selected receptors.

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