A QSAR STUDY AT AM1 SEMI EMPIRICAL LEVEL OF 1, 3- DIARYL PYRAZOLE DERIVATIVES AS ANTITUMOR AGENTS AGAINST HUMAN DU145 PROSTRATE CANCER CELL LINE

摘要

A QSAR study was performed by quantum chemical calculation only at the AM1 semi empirical levels to calculate the mulliken's charges and dipole moment of common atoms for twenty six 1, 3-diaryl pyrazole derivatives as antitumor agents against human DU 145 prostate cancer cells. Stepwise regression analysis is used as chemometric tool. The model indicates the importance of hydroxyl group at various position of the moiety. Presence of double bond attached pyrazole nucleus and the ester or acid group is beneficial for antitumor activity. The statistical quality of the model showed acceptable internal validation (2intQ=0.678 and 2()m LOOr=0.666), external validation (2( 1)ext FQ=0.711, 2( 2 )ext FQ=0.693, 2()m testr=0.637), and overall validation (2m(overall)r=0.676). The study shows that mulliken's charges can be projected as a useful tool in the context of QSAR studies.