Synthesis, Spectroscopic Characterization, Biological activities, DFT Computation, and Molecular docking Studies of Azomethines.

Abstract

Azomethine derivatives were synthesized and analyzed using mass spectrometry as well as 1H and 13C-NMR techniques. These derivatives were investigated for their potential antioxidant, antibacterial, antifungal, and antimalarial properties. Remarkably, azomethine P2 exhibited substantial antibacterial efficacy against S. aureus (25 μg/ml) and achieved an impressive maximum docking score of -5.188 kcal/mol. In the case of antifungal activity, both P1 and P6 (250 μg/ml) demonstrated remarkable potency against C. albicans. Meanwhile, compound P5 showcased noteworthy antimalarial activity with an IC50 value of 0.29 g/ml. On the other hand, azomethine P7 exhibited significant antioxidant activity with an IC50 value of 14.26 g/ml.Molecular docking analysis highlighted that compounds P1, P2, and P5 exhibited the highest level of activity among all the tested compounds. Through Density Functional Theory (DFT) studies, it was observed that the substantial dipole moment values of compounds P1 and P5 facilitated robust intramolecular interactions. This characteristic contributed to their effective binding to specific target proteins. Conversely, due to its lower dipole moment and higher energy gap, compound P3 emerged as the most stable derivative in the set. Combining biological and computational investigations, it was determined that P5 stood out as the most biologically active molecule among all the compounds studied. This comprehensive exploration sheds light on the