| Mercury is a kind of heavy metal with strong biotoxicity.Due to its active reactiveness,mercury ion easily combines with the critical protein inside the internal environment easily after entering organism,making it no longer active.Alternatively,it will be transformed into organic mercury molecules,which will evade the nerve system of organism,leading to permanent damage.How to detect mercury ion is always the critical research topic in chemistry analysis and environmentally friendly science.In this paper,an array ionic sensor will be designed.First of all,the present 23 rhodamine derivative molecular probes are structurally optimized by computer aided molecular design(CAMD).The optimized structure then undergoes comparative molecular field analysis method(CoMFA)to make study by establishing a 3D quantitative structure-activity relationship model by taking the 23 probe molecules as samples so as to extract effective structure-function relationship information.For the model established,No.1 molecule is taken as the framework to overlap the rest molecules and finally,a model with certain prediction ability(R2=0.994,Q2=0.612,R2(Pred)=0.895,SEE=0.091,F=228.772)is established and 3D field and static electric field potentiometric map is drawn.It can be concluded by analyzing the 3D field and static electric field data of the model that compound that is as open as possible is preferred between Azole three-element ring and side chain in hope for a higher detection activity for Hg2+.On the basis of the above,it can be further concluded that the probe with a longer side chain will detect Hg2+ ion more flexibly.In addition,the electropositive perssad added at the nitrogen-atoms of probe molecule volution nitrogen brached line will improve the association constant of compound for Hg2+so as to improve detection activity. |
