In-silico investigation of alpha-bisabolol and derivatives as inhibitors of bcl-2 family proteins for targeting glioblastoma

Abstract

Glioblastoma is one of the most common and destructive types of tumors, with an increasing number around the world. Alpha-bisabolol is a plant secondary metabolite with discovered anticancer activity, which can also be considered a potential treatment for glioblastoma. In silico investigations can provide adequate information for understanding the roles of alpha-bisabolol compounds in glioblastoma. For this purpose, computational drug design procedures were applied to investigate the anti-glioblastoma biotherapeutic potential of alpha-bisabolol compounds. In this study, bcl-2 family proteins' inhibitory activity of alpha-bisabolol compounds and their toxicity properties were investigated by molecular docking studies. Toxicity properties were evaluated by the prediction tools as, CarcinoPred for carcinogenicity and LAZAR for mutagenicity, pkCSM, and SwissADME for absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis and BOILED-Egg model, PASS prediction to analyze biological functions and druggability, DruLiTo program to compute the drug likeness property and QSAR Toolbox for QSAR modeling. The results reveal the potential of alpha-bisabolol oxide B, a plant secondary metabolite and an alpha bisabolol derivative, in glioblastoma for the inhibitory mechanisms of bcl-2 family proteins, being non-toxic and non-mutagenic.

Keywords

• Computer-aided drug design
• Alpha bisabolol
• Phytochemicals
• In silico
• Biotherapeutics

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