Theoretical and Pharmacological Investigations of Phenylthiazol-2, 4 Dihydroxybenzaldehyde Condensed Schiff Base

The ability of thiazole derivatives to alter the activity of numerous metabolic enzymes suggests that they have promising therapeutic applications. Their antimicrobial, antifungal, anti-inflammatory, antioxidant, and antiproliferative properties were also established. The Schiff base, which was formed by combining 2, 4-dihydrxy benzaldehyde with phenyl thiazole amine, was studied using UV, FTIR, 1H, and 13C-NMR. The significant absorption (283 nm) and vibrational peaks at 1625 cm-1 were observed for the imine group. The compound was confirmed by the presence of a free proton and carbon peak following the aromatic peaks. The derivative underwent theoretical and biological evaluations, such as antibacterial, inhibition of alpha amylase, and DPPH scavenging assays. Using an online server, QSAR parameters were predicted for the synthesised molecule and compared with drug likeness using Lipinski five rules. The experimental results are compared with theoretical DFT and docking outcomes. The DFT results revealed the compound's reactivity and decreased hardness feature. Docking interaction score ranges from -5.2 to -11.2 kcal/mol. The antimicrobial activity against the pathogens Acinetobacter baumannii, Methicillin-resistant Staphylococcus aureus, and Staphylococcus aureus was observed between 12 and 15 mm inhibition zone with the minimum inhibition concentration maximum of 150±0.28 µg/mL. Likely, antidiabetic and antioxidant outcomes showed the effective concentration from 428.73±0.32 to 590.36± 0.34 µg/mL. There was excellent agreement with theoretical QSAR and docking values in the prepared Schiff base.