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[Three dimensional quantitative structure-activity relationship of farnesyl protein transferase inhibitors]
1Institute of Materia Medica, Chinese Academy of Medical Scineces, Peking Union Medical College, Beijing 100050, China.
Aim:
To build a three dimensional structure model that correlates the biological activities and the structures of a series of farnesyl protein transferase (FPT) inhibitors exemplified by the compound of 2, 3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-4-(2-biphenylylcarbonyl)-1H-1, 4-benzodiazepine.
Methods And Results:
Thirty-two FPT inhibitors with two types of scaffold were analyzed. Active conformations of which were studied using system search, a 3D-QSAR model were constructed using the method of comparative molecular field analysis (CoMFA). The resulting of cross-validated RCV2 = 0.602, non-cross-validated R2 = 0.958, SE = 0.270 and F = 124.5 indicate that the 3D-model possesses an ability to predict activities of new inhibitors.
Conclusion:
The information of CoMFA model offers an approach to designing new FPT inhibitors.