Biological and computational investigation of transition metal(II) complexes of 2-phenoxyaniline-based ligands

Aim: In the 21st century, we are witness of continuous onslaughts of various pathogen deformities which are a major cause of morbidity and mortality worldwide. Therefore, to investigate the grave for these deformities, antioxidant, anti-inflammatory and antimicrobial biological activities were carried out against newly synthesized Schiff base ligands and their transition metal complexes which are based on newly synthesized 2-phenoxyaniline and salicylaldehyde derivatives. Materials & methods: The synthesized compounds were characterized by various physiochemical studies, demonstrating the octahedral stereochemistry of the complexes. Results: The biological assessments revealed that complex 6 (3.01 +/- 0.01 mu M) was found to be highly active for oxidant ailments whereas complex 14 (7.14 +/- 0.05 mu M, 0.0041-0.0082 mu mol/ml) was observed as highly potent for inflammation and microbial diseases. Conclusion: Overall, the biological and computational studies demonstrate that the Nickel(II) complex 14 can act as an excellent candidate for pathogen deformities. The synthesized compounds (1-20) were well characterized by numerous physiochemical techniques and further evaluated for in vitro antioxidant, anti-inflammatory and antimicrobial activities. The highly active antimicrobial compounds were assessed by molecular docking, density functional theory, molecular electrostatic potential and natural bond orbital as well as absorption, distribution, metabolism and excretion studies.