2D QSAR STUDY ON SAPONINS OF PULSATILLA KOREANA AS AN ANTICANCER AGENT
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ABOUT AUTHORS:
Sagar Alone*, Sharda Deore, Bhushan Bawiskar
Department of Pharmacognosy & Phytochemistry
Govt. College of pharmacy, Kathora naka, Amravati-444604, India
*sagaralone123@gmail.com
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.
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