Theoretical Research Of Affinity Effects Of Substituents Between Carbonic Anhydrase And Bound Inhibitors

Studying the influence of affinity between carbonic anhydrase and bound inhibitors can provide theoretical guidance and help the development of drug design.In this paper,we first optimized 58 complex structures of carbonic anhydrase inhibitor and carbonic anhydrase molecular model by use density function theory method.Then,the effects of substituents on the affinity between carbonic anhydrase and bound inhibitors were studied.Research results indicate that the substitutes of electron donating group can enhance the affinity.When the substitute is amino,the complex shows the strongest affinity.The substitutes of electron withdrawing group weaken the affinity.Applying the above research results to the diclofenamide and ethoxzolamide drugs which are approved drugs by FDA,we also found that the substituents of electron donating can enhance the affinity between carbonic anhydrase and these two drugs,but the substituents of electron withdrawing will weaken the affinity.The conclusions provide a new idea and theoretical basis for the design of drug design of carbonic anhydrase inhibitors.