Exploring the Antituberculosis, Anti-Inflammatory, and Antimicrobial Activities and Computational Potential of Quinoline-8-ol Azo Dye Complexes

This study delineates the biological potential, incorporating the antituberculosis, anti-inflammatory, and antimicrobial activities, of azoquinoline-8-ol dye complexes with metal ions Mn²⁺ (C1), Co²⁺ (C2), Ni²⁺ (C3), Cu²⁺ (C4), and Zn²⁺ (C5) in tandem with their computational properties. (C4) was contraindicated by the strongest antitubercular activity (MIC: 2.67 ± 0.07 μg/mL), whereas the next was (C5) (MIC: 3.51 ± 0.16 μg/mL), exceeding the (MIC: 3.97 ± 0.06 μg/mL) of pyrazinamide. In the anti-inflammatory assay, (C5) showed the highest inhibition at (200 μM; 40.08%), compared to diclofenac sodium (DS) (38.63%). C4 was most active against Escherichia coli, Staphylococcus aureus, and Bacillus subtilis, whereas antifungal activity was not very evident and was equally distributed among all the compounds. Molecular simulations indicated some marked differences in chemical properties, and (C5) had a wider energy gap, at (3.005 eV), making it less reactive than (C4), which had greater reactivity at (2.315 eV). Docking studies made (C4) the most stable compound with a binding affinity of (−10.81 kcal/mol). Despite showing a series of potential activities confirmed by a computational model, the compounds' high molecular weight, lipophilicity, and hydrogen bonding mean that they do not promise good bioavailability by the oral route. Moreover, there are added challenges in their development as therapeutic agents due to concerns about hepatotoxicity, respiratory toxicity, and possible carcinogenicity for C4. These results point out the need for further research to ameliorate pharmacokinetic and safety considerations before these compounds can be envisaged for oral drug development.