Synthesis, Characterisation, Biological Evaluation and In Silico Studies of Quinoline-1,2, 3-Triazole-Anilines as Potential Antitubercular and Anti-HIV Agents

HIV/AIDS and Mycobacterial tuberculosis (Mtb) are the leading cause of deaths world-wide. Thus, better medicaments are required to manage these diseases. Quinolines have shown great potential due to their broad spectrum of biological activity. Thus, quinoline-1,2,3-triazole-aniline hybrids were synthesised in moderate to good yields. Compounds 11g (IC50 = 0.388 µM), 11h (IC50 = 0.01032 µM) and 11i (IC50 = 0.167 µM) ex-hibited the most promising in vitro activities against the wild-type HIV-1 subtype B, with 11h being 9-fold more active than AZT (IC50 = 0.0909 µM), the reference drug. Fur-thermore, compound 11h displayed moderate activity with MIC90 of 88μM against Mtb’s H37Rv strain. Cytotoxicity studies on TMZ-bl-cell lines revealed that most of the tested compounds were generally non-cytotoxic; the selectivity index (SI) for 11h, the front runner, is > 2472. Molecular docking studies revealed that 11h interacted with Phe112, Tyr108, Glu283, and Trp86 amino acid residues in the active site of the HIV-1. DFT studies revealed that 11h has the ability to donate and accept electrons to and from available orbitals. The predicted ADMET studies showed that these compounds pos-sess drug-likeness, and 11h has the potential to be further optimisation as anti-HIV-1 agent.