Journal of Molecular Modeling

Supplementary Information

Pharmacophore, QSAR and ADME based Semi-synthesis and in-vitro Evaluation of Ursolic acid analogs for anti-cancer activity

Komal Kalani1, Dharmendra Kumar Yadav2, Feroz Khan2,

S.K. Srivastava1*, Nitasha Suri3

Supplementary Table 2: Test data set for human Lungs cancer cell line (A-549).

S.No. / Structure / Exp. log IC50 (µM) / Pred. log IC50 (µM) / Reference
1. / / 0.544 / 0.652 / Yuanhu Pan at al. Cytotoxic Withanolides from the Flowers of Datura metel.J. Nat. Prod. 2007, 70, 1127-1132
(3-Cytotoxic Withanolides)
2. / / 0.301 / 0.358 / Yuanhu Pan at al. Cytotoxic Withanolides from the Flowers of Datura metel.J. Nat. Prod. 2007, 70, 1127-1132
(4-Cytotoxic Withanolides)
3. / / 1.699 / 1.895 / Hortensia Parra-Delgado at al. Synthesis and comparative molecular field analysis (CoMFA) of argentatin B derivatives as growth inhibitors of
human cancer cell lines. Bioorganic & Medicinal Chemistry 14 (2006) 1889–1901
(4-Synthesis and comparative)
4. / / 1.384 / 1.584 / Hortensia Parra-Delgado at al. Synthesis and comparative molecular field analysis (CoMFA) of argentatin B derivatives as growth inhibitors of
human cancer cell lines. Bioorganic & Medicinal Chemistry 14 (2006) 1889–1901
(6-Synthesis and comparative)
5. / / 1.37 / 1.435 / Hortensia Parra-Delgado at al. Synthesis and comparative molecular field analysis (CoMFA) of argentatin B derivatives as growth inhibitors of
human cancer cell lines. Bioorganic & Medicinal Chemistry 14 (2006) 1889–1901
(10-Synthesis and comparative)
6. / / 0.215 / 0.254 / Hortensia Parra-Delgado at al. Synthesis and comparative molecular field analysis (CoMFA) of argentatin B derivatives as growth inhibitors of
human cancer cell lines. Bioorganic & Medicinal Chemistry 14 (2006) 1889–1901
(12-Synthesis and comparative)
7. / / 0.629 / 0.654 / Hortensia Parra-Delgado at al. Synthesis and comparative molecular field analysis (CoMFA) of argentatin B derivatives as growth inhibitors of
human cancer cell lines. Bioorganic & Medicinal Chemistry 14 (2006) 1889–1901
(13-Synthesis and comparative)

1