Quantum dot (QD)-based silicon as an efficient catalyst for the one-pot synthesis of polynuclear acridines: molecular docking investigation of putative anti-tubercular and anti-HIV drug candidates.

Silicon quantum dots (Si-QDs), a novel class of nanomaterials, display adjustable optical characteristics due to quantum confinement effects, making them promising photocatalysts and reactive species for organic transformations. In this study, Si-QDs were synthesized via the hydrothermal method and analyzed using IR, XRD, TEM, EDX, and SEM techniques. The synthesized Si-QDs were employed to produce 1,8-dioxodecahydroacridine frameworks in a one-pot reaction under solvent-free conditions. Molecular docking studies revealed that multiple acridine derivatives displayed robust multitarget binding affinities. For HIV-1 integrase, compounds 4d, 4l, and 4n showed superior binding affinities (-5.42, -5.32, and -5.32 kcal mol-1, respectively) compared to dolutegravir (-5.26 kcal mol-1) and nevirapine (-4.60 kcal mol-1), suggesting potential integrase inhibitory activity. Additionally, these compounds exhibited strong interactions with the TB topoisomerase-DNA complex, with compound 4d displaying the highest binding affinity (-7.33 kcal mol-1), followed by 4l and 4n (-7.31 kcal mol-1 each) and 4k (-7.28 kcal mol-1). These values were comparable to or better than those of the fluoroquinolone reference (-7.22 kcal mol-1), indicating promising inhibitory potential against Mycobacterium tuberculosis topoisomerase. Overall, the molecular docking results suggest that acridine derivatives, particularly 4d, 4l, and 4n, may serve as promising lead compounds for the development of anti-HIV and anti-tubercular agents. However, these findings are based solely on computational predictions and require further experimental validation through appropriate in vitro and in vivo biological studies.