Synthesis,Characterization,Antifungal Activity And Theoretical Study Of 1,2,4-Triazole Schiff Base Compounds Containing Pyrimidine Ring

The triazole fungicides have been studied for a long time,because triazole is an important organic cyclic compound widely existing in nature and has a wide variety of applications in biology,medicine,pesticides,materials and chemical industry.Especially in the field of pesticides,it has physiological activities such as antimicrobial,herbicidal and insecticidal activities.Moreover,researching into another heterocyclic compound fungicide for pyrimidine has been effective in recent years.The research on fungicides has also been fruitful.The reason why pyrimidine has attracted attentions of people is that there are three pyrimidine derivatives among the five bases forming DNA and RNA.Based on this,19 novel 5-substituted-4-amino-1,2,4-triazole Schiff base compounds were designed and synthesized bearing triazole and pyrimidine heterocycles in this paper?FTP2-1?FTP2-2?FTP2-3?ATP2-1?ATP2-2?ATP2-3?ATP2-4?ATP2-5?ATP2-6?ATP2-7 and ATP2-8;FTP3-1?FTP3-2?FTP3-3?ATP3-1?ATP3-2?ATP3-3?ATP3-4 and ATP3-5?,which structures were determined by melting point determination,elemental analysis,Fourier transform infrared spectrometry?FT-IR?and¹H NMR spectroscopic techniques.Additionally,in vitro antifungal activity tests of all the target compounds were carried out,and data were obtained using the mycelial growth rate method.The six fungis were selected:Grape anthracnose,Wheat gibberellic,Botryosphaeria berengriana,Botryosphaeria ribis,Maize rough dwarf virus and Fusarium sulphureum.The antifungal effect was determined by calculating the virulence regression equation to obtain the growth inhibition rate,EC₅₀0 and EC₉₅values.And screened out some of the tested drugs with better antifungal than standard drugs?Fluconazole?.The final experiments exhibit that experiments show the efficacy of all target drugs is better than that of Wheat gibberella.They have great treatment for Maize rough dwarf virus,although the antifungal effect of the tested drugs on the Maize rough dwarf virus is not as good as that of the standard drug from the graphs,The potential efficacy of Schiff base compounds is worthy of further investigation,and the antimicrobial activity of 5-methylphenyl compounds on the triazole ring is better than that of 5-methoxyphenyl compounds with substituents,and the bactericidal activity of most compounds in series 1 is stronger than that of series 2.on the whole,compounds FTP2-1,FTP2-2,ATP2-1,ATP2-5,FTP3-2,ATP3-3 and ATP3-5 could be considered as further development of new antifungal drugs.The properties of 1,2,4-triazole Schiff base compounds were comprehensively analyzed on the basis of theoretical analysis and antifungal experiments.The structure optimization,frequency calculation,Mulliken charge and Fukui function of the target compounds were studied in the module DMol³ of Material Stedio?MS?.In the molecular docking technology,the interaction between target compounds as ligands and receptor protein Fusarium graminearum were studied and analyzed,so as to preliminarily evaluate the pharmacodynamics of the compound and predict the compounds with antifungal potential.