Molecular docking and in vivo studies of Aloe vera gel for their potential anti-apoptotic activity against aluminium chloride-induced neurotoxicity in mice

Abstract Neurotoxicity resulting from aluminium chloride (AlCl₃) exposure has been linked to increased apoptosis in neuronal cells, contributing to various neurodegenerative diseases. On the other hand, the use of alternative medicines has been practiced for years and formed part of our tradition around the world. This study investigated the impact of Aloe vera gel on brain apoptotic and pro-apoptotic markers in mice subjected to aluminium chloride-induced neurotoxicity via experimental and computational models. Twenty mice were divided into four groups as control, AlCl₃, Aloe vera and AlCl₃ + Aloe vera respectively. Following a two-week treatment period, brain tissues were harvested for quantitative determination of apoptotic markers, employing standard methods. Molecular docking was done on all identified ligands and proteins using a computational approach. The results demonstrated a significant increase in Caspase-3 and Bax levels in the AlCl₃ group compared to both the control and Aloe vera groups. Conversely, Bcl-2 levels were significantly reduced in the AlCl₃ group. Notably, treatment with Aloe vera gel led to decreased Casp-3 and Bax levels in the AlCl₃ + Aloe vera group compared to the AlCl₃ group, while Bcl-2 levels increased. The molecular docking analysis of the present study indicated that Aloe resin C had the best binding score for all the proteins sampled with scores of -8.180, -6.908 and − 9.811 for Bax, Bcl-2 and Casp-3 respectively. These findings thus, highlight the potentials of Aloe vera as a therapeutic agent in stabilizing neuronal membrane and mitigating apoptotic processes associated with aluminium chloride exposure by promoting anti-apoptotic signaling.