GarlicScreen: A Novel Multi-Analytical Approach Combining Virtual Screening and Bland–Altman Statistics for Anthraquinone Dye Removal

Abstract

This study explored the use of garlic as a natural biosorbent to remove anthraquinone dyes (Blue Bemacid (BB), Red Bemacid (RB), Yellow Bemacid (YB), Orange Bemacid (OB)) from wastewater. Virtual screening and molecular docking showed high dye-garlic binding affinities and exceeded those calculated for the native ligand during re-docking. The experiments successfully removed 86.14% of Red Bemacid and 78.17% of Blue Bemacid. This was done using 0.1 g of garlic, a pH of 2, a dye concentration of 50 ppm, and a contact time of 10 min. Bland–Altman analysis confirmed the measurement method agreement. The results provide insights into the physical and chemical mechanisms of dye removal by natural biosorbent, like garlic. Key findings include the superior performance of garlic for Red Bemacid over Blue Bemacid. This work demonstrates the potential of natural, low-cost materials for wastewater treatment applications.