Study On The Relationship Between Structures And Properties Of Five Serie Drug Compounds And Liquid Crystals Containing A Fluoro-Group

The relationship between structures and properties of series drug compounds andliquid crystals containing a fluoro-group were studied by quantum chemistry methods.(1) 16 pyrazole compounds were calculated by ab initio method at HF/3-21G levelusing Guassian2003 software. The optimized structures, some characteristic andelectric parameters of title compounds were obtained. Multiple Linear Regressionmethod was adopted to establish the optimal 2D-QSAR equation. The results indicatedthat the smallerμand the greater V_m, the higher biological activity.(2) 16 kinds of pyridazinone derivatives were confirmed by Density functionaltheory (DFT) method at B3LYP/3-21G level. The structural parameters, the electricparameters, physical property parameters of molecules were obtained. The optimal2D-QSAR equation was established by the Multiple Linear Regression method. Themodel showed that DELH and logP were the key factors to affect the FungicidalActivities against Housefly larvae. The higher DELH and the lower logP, the higherLogFR.(3) 18 novel triazole compounds containing thioamide were synthesized. Thegeometry structures of title compounds were optimized by means of the DFT methodat B3LYP/6-31G^* level. The optimal 2D-QSAR equation was well established byusing the Multiple Linear Regression between LogFA and DELH, P. The smallerDELH and the greater P, the higher LogFA.(4) 25 new 1,2,4-triazole compounds were synthesized and confirmed by IR analysis,element analysis, NMR analysis. The 19 title compounds exhibited certain antifungalactivity. And the geometry structures of the 19 compounds were optimized by means of the DFT method at B3LYP/6-31G^* level. The quantitative structure-activityrelationship of 19 title compounds was systematically investigated. The optimal2D-QSAR equation between LogFA and Q_B, V_m was well established by using theMultiple Linear Regression. The smaller Q_B and P, the higher LogFA.(5) 18 new triazole compounds containing oxiadizoly were synthesized. The 14 titlecompounds exhibited certain antifungal activity. And the geometry structures of 14title compounds were optimized by means of the DFT method at B3LYP/6-31G^* level.The quantitative structure-activity relationship of 14 title compounds wassystematically investigated. The optimal 2D-QSAR equation between LogFA and Q_3N,Q_S was well established by using the Multiple Linear Regression method. The greaterQ_3N and the smaller Q_S, the higher LogFA.(6) The 9 liquid crystals compounds containing fluro-group were optimized bymeans of the DFT method at HF/6-31G^* level. The 9 stable structures were obtained.The geometry structure, electronic structure, dipole moment and orbital energy werestudied.