基于分子对接技术的难浮煤浮选捕收剂虚拟筛选研究  

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

作　　者：夏阳超 蘧鹏程 邢耀文[1] 桂夏辉[1] 曹亦俊 XIA Yangchao;QU Pengcheng;XING Yaowen;GUI Xiahui;CAO Yijun(National Engineering Research Center of Coal Preparation and Purification,China University of Mining and Technology,Xuzhou 221116,China;School of Chemical Engineering and Technology,China University of Mining and Technology,Xuzhou 221116,China;School of Chemical Engineering,Zhengzhou University,Zhengzhou 450001,China)

机构地区：[1]中国矿业大学国家煤加工与洁净化工程技术研究中心,江苏徐州221116 [2]中国矿业大学化工学院,江苏徐州221116 [3]郑州大学化工学院,河南郑州450001

出　　处：《煤炭学报》2023年第S02期720-727,共8页Journal of China Coal Society

基　　金：江苏省自然科学基金资助项目(BK20210505);国家自然科学基金资助项目(52104278)。

摘　　要：设计和优化高效绿色浮选捕收剂是浮选过程强化的热点和难点,针对难浮煤表面存在众多含氧位点的化学结构特性,将生物医药领域分子对接技术引入到难浮煤浮选捕收剂的虚拟筛选中,探究了多种捕收剂与难浮煤的分子对接结果,分析了分子对接结果与浮选结果之间的对应性关系,揭示了分子对接对浮选捕收剂筛选的指导作用。结果发现多种捕收剂与难浮煤分子以及煤中1、6、7、8号含氧活性位点的分子对接规律相同,整体对接与局部对接的结合能相互验证,均呈现出十二烷<十二醇<十二醛<十二酸甲酯<油酸的规律,并且均表明十二烷、十二醇、十二醛、十二酸甲酯和油酸与难浮煤分子的最优对接位点分别为碳氢结构、1号羧基、6号羟基、6号羟基和6号羟基,根据分子对接构型可知结合能存在差异性归因于氢键作用、疏水键合作用和空间位阻作用的不同。难浮煤可燃体回收率呈现出十二烷<十二醇<十二醛<十二酸甲酯<油酸的规律,浮选试验结果规律与捕收剂在煤分子整体以及1、6、7、8号含氧活性位点上的结合能规律相一致,即结合能绝对值大的捕收剂对应的浮选可燃体回收率更高,可燃体回收率与结合能绝对值呈现明显的正相关关系。研究结果表明通过分子对接可以预测捕收剂对难浮煤的浮选规律,还可以预测捕收剂在难浮煤分子上的作用位点,将生物医药领域的分子对接技术应用于浮选捕收剂领域,可为浮选捕收剂的快速筛选提供技术途径和科学指导,对环保型靶向浮选捕收剂的开发设计具有重要意义。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 o

关 键 词：难浮煤 浮选 捕收剂 分子对接 虚拟筛选 

分 类 号：TD923[矿业工程—选矿]