Molecular docking:Virtual screening technology for collector of difficult-to-floatcoal

XIA Yangchao; QU Pengcheng; XING Yaowen; GUI Xiahui; CAO Yijun

doi:10.13225/j.cnki.jccs.2022.1466

Abstract：Design and optimization of efficient green flotation collectors will be the hot and difficult points in the future flotation process strengthening.Given the chemical structure characteristics that many oxygenated sites exist on diffi-cult-to-float coal surface,this paper introduced the molecular docking technology which is widely used in the field of biomedicine into the virtual screening of collectors for difficult-to-float coal.The molecular docking results between a variety of collectors and difficult-to-float coal were explored,the correlativity between the molecular docking and the flotation results was analyzed,and the guiding role of molecular docking on flotation collectors screening was revealed.The same regular pattern of molecular docking was found betweenthe collectors and No.1,No.6,No.7,and No.8 oxy-genated active sites as well as thewhole coal molecule.Global docking and local docking verify each other,i.e.,the ab-solute value of the binding energiesfollow the same order:dodecane＜lauryl alcohol＜lauraldehyde＜methyl laurate＜oleic acid.According to the molecular docking configurations,the difference of binding energiescan be attributed to the difference of hydrogen bonding,hydrophobic attraction,and steric hindrance interaction.The combustible matter recovery of difficult-to-float coal followed the order of dodecane＜lauryl alcohol＜lauraldehyde＜methyl laurate＜oleic acid,which is in line with the binding energy between the collectors and No.1,No.6,No.7,and No.8 oxygenated active sites as well as the whole coal molecule.These indicated that the collector with a larger absolute value of binding ener-gy had a higher combustible matter recovery,i.e.,thecombustible matter recoverywas positively correlated with the ab-solute value of binding energy.The molecular docking results could not only predict the flotation laws of collectors,but also predict the interaction sites of collectors.The application of molecular docking technology in the field of biomedi-cine to virtual screening of flotation collectors would be a powerful means to solve the problems of poor collectorsadap-tation,high screening cost and long experimentaltime,and could provide a scientific basis for a rapid screening of flota-tion collectors.