《Table 3.Structures and Predicted Activities of the Designed Molecules》

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《3D-QSAR and Surflex Docking Studies of a Series of Alkaline Phosphatase Inhibitors》

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The CoMFA and CoMSIA models of different field contribution analysis maps provided important information for modifying the structural features.Compound 19，which has the most excellent potency，was chosen as template for designing new molecules.A large green polyhedral area surrounded rings A and C.Therefore，the butyl of ring A was retained.As shown in docking study，the oxygen atoms of rings A and C form three hydrogen bonds with TNAP protein，so those oxygens were retained.The new putative active compounds designed by modifying compound 19 at the 3-posi-tion of ring A and 2，3，4-position of ring C are shown in Table 3.In addition，the activities of the designed compounds were evaluated using the CoMFA and CoMSIA models established above.Most of the new compounds（No.41～48）were predicted with better activity than compound 19，with the exception of molecule 45，presumably because the propyl is too bulky at the 3-position of ring C.