2D QSAR study on Saponins of Pulsatilla koreana as an Anticancer agent

Abstract

Total seventeen saponins previously isolated from roots of Pulsatilla koreana having cytotoxic activity against 4 different cancer cell line (A-549, SK-OV-3, SK-MEL-2, HCT15) were used for 2D QSAR using V-life Molecular design suit. Using multiple linear regression method against 4 different cell lines develops QSAR model. QSAR model was generated by using training set of 11 and test set of 6 molecules having correlation coefficient (r²), significant cross validated correlation coefficient (q²) and F-test (For statistical significance) is as given below  (A-549: r²- 0.9281, q²- 0.8691, F-test- 51.6079),  (SK-OV-3: r²- 0.9554, q²- 0.9184, F-test- 85.7357),  (SK-MEL-2: r²- 0.9160, q²- 0.8285, F-test- 43.6084),  (HCT15: r²- 0.9203, q²- 0.8357, F-test- 46.1887). In this QSAR study Alignment independent descriptors such as T_2_C_7, T_O_O_5 and physicochemical descriptors like Chain path count such as 6 chain count and Chi chain such as Chi 6 chain were most responsible descriptors for anticancer activity.