Screening of the Prime bioactive compounds from Aloe vera as potential anti-proliferative agents targeting DNA

Aloe vera extract and its bioactive compounds possess anti-proliferative properties against cancer cells. However, no detailed molecular mechanism of action studies has been reported. We have now employed a computational approach to scrutinize the molecular mechanism of lead bioactive compounds from Aloe vera that potentially inhibit DNA synthesis. Initially, the anti-proliferative activity of Aloe vera extract was examined in human breast cancer cells (in vitro/in vivo). Later on, computational screening of bioactive compounds from Aloe vera targeting DNA was performed by molecular docking and molecular dynamics simulation. In-vitro and in-vivo studies confirm that Aloe vera extract effectively suppresses the growth of breast cancer cells without significant cytotoxicity towards non-cancerous normal immortal cells. Computational screening predicts that growth suppression may be due to the presence of DNA intercalating bioactive compounds (riboflavin, daidzin, aloin, etc.) contained in Aloe vera. MM/PBSA calculation showed that riboflavin has a higher binding affinity at the DNA binding sites compared to standard drug daunorubicin. These observations support the hypothesis that riboflavin may be exploited as an anti-proliferative DNA intercalating agent to prevent cancer and is worthy of testing for the management of cancer by performing more extensive pre-clinical and if validated clinical trials. [Display omitted] •Aloe vera has anti-proliferative activity on breast cancer cells without significant cytotoxicity toward normal cells.•Computational screening (Molecular docking and MD simulation) of anti-proliferative (DNA targeting) agents from Aloe vera.•MM/PBSA calculation has been performed to determined binding energy between DNA and lead bioactive compounds from Aloe vera.•Molecular dynamic simulation in explicit solvent suggests that Riboflavin and Daidzin form a stable complex with DNA.•DNA, ligands and system solvent shows effective interaction network throughout the whole MD simulation.