Sumit Kumar a, Liang Gu b, Gabriella Palma b, MandeepKaur* b, Ashona Singh-Pillay c, Parvesh Singh* c and Vipan Kumar* a
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1 Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Design, synthesis, anti-proliferative evaluation and docking studies of 1H-1,2,3-triazole tethered Ospemifene-isatin conjugates as Selective Estrogen Receptor Modulators Sumit Kumar a, Liang Gu b, Gabriella Palma b, MandeepKaur* b, Ashona Singh-Pillay c, Parvesh Singh* c and Vipan Kumar* a a Department of Chemistry, Guru Nanak Dev University, Amritsar , India b School of Molecular and Cell Biology, University of the Witwatersrand, Private Bag 3, Wits-2050, Johannesburg, South Africa c School of Chemistry and Physics, University of KwaZulu Natal, P/Bag X54001, Westville, Durban 4000, South Africa 1 H NMR of (Z)-(4-chloro-1-(4-(2-(prop2-yn-1-yloxy)ethoxy)phenyl)but-1-ene-1,2- diyl)dibenzene (4):
2 1 H NMR of (Z)-1-(5-(4-((2-(4(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)pentyl)indoline-2,3-dione (11c):
3 1 H NMR aliphatic expansion of (Z)-1-(5-(4-((2-(4(4-choro-1,2-diphenylbut-1-en- 1yl)phenoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)pentyl)indoline-2,3-dione (11c): f1 (ppm)
4 1 H NMR aromatic expansion of (Z)-1-(5-(4-((2-(4(4-choro-1,2-diphenylbut-1-en- 1yl)phenoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)pentyl)indoline-2,3-dione (11c):
5 13 C NMR of (Z)-1-(5-(4-((2-(4(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)pentyl)indoline-2,3-dione (11c):
6 1 H NMR of (Z)-1-(8-(4-((2-(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3-triazol- 1-yl)octyl)indoline-2,3-dione (11d):
7 13 C NMR of (Z)-1-(8-(4-((2-(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3-triazol- 1-yl)octyl)indoline-2,3-dione (11d):
8 1 H NMR of (Z)-1-(3-(4-((2-(4-(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)propyl)indoline-2,3-dione (11e):
9 13 C NMR of (Z)-1-(3-(4-((2-(4-(4-choro-1,2-diphenylbut-1-en-1yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)propyl)indoline-2,3-dione (11e):
10 1 H NMR of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl)-1H- 1,2,3-triazol-1-yl)propyl)indoline-2,3-dione (11f): f1 (ppm)
11 1 H NMR aliphatic expansion of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)propyl)indoline-2,3-dione (11f):
12 1 H NMR aromatic expansion of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)propyl)indoline-2,3-dione (11f):
13 13 C NMR of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl)- 1H-1,2,3-triazol-1-yl)propyl)indoline-2,3-dione (11f):
14 1 H NMR of (Z)-1-(4-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)butyl)-5-fluoroindoline-2,3-dione (11i):
15 13 C NMR of (Z)-1-(4-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl)-1H-1,2,3- triazol-1-yl)butyl)-5-fluoroindoline-2,3-dione (11i):
16 1 H NMR of (Z)-5,7-dibromo-1-(2-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)ethyl)indoline-2,3-dione (11j):
17 13 C NMR of (Z)-5,7-dibromo-1-(2-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)ethyl)indoline-2,3-dione (11j):
18 1 H NMR of (Z)-5,7-dibromo-1-(4-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)butyl)indoline-2,3-dione (11l):
19 13 C NMR of (Z)-5,7-dibromo-1-(4-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl)-1h-1,2,3-triazol-1-yl)butyl)indoline-2,3-dione (11l) :
20 Expanded Aromatic Region of 11l:
21 1 H NMR of (Z)-1-(5-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl-1H-1,2,3- trazol-1-yl)pentyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12a)
22 1 H NMR of (Z)-1-(8-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl-1H-1,2,3- trazol-1-yl)octyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12b):
23 13 C NMR of (Z)-1-(8-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl-1H- 1,2,3-trazol-1-yl)octyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12b):
24 Expanded Aromatic Region of 12b
25 1 H NMR of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl-1H- 1,2,3-trazol-1-yl)propyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12c):
26 13 C NMR of (Z)-5-chloro-1-(3-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)methyl-1H- 1,2,3-trazol-1-yl)propyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12c):
27 1 H NMR of (Z)-5-chloro-1-(6-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl-1h-1,2,3-trazol-1-yl)hexyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12d):
28 13 C NMR of (Z)-5-chloro-1-(6-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl-1h-1,2,3-trazol-1-yl)hexyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12d):
29 Expanded Aromatic Region of 12d:
30 1 H NMR of (Z)-5-chloro-1-(8-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl-1h-1,2,3-trazol-1-yl)octyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12e):
31 13 C NMR of (Z)-5-chloro-1-(8-(4-((2-(4-(4-chloro-1,2-diphenylbut-1-en-1- yl)phenoxy)ethoxy)methyl-1h-1,2,3-trazol-1-yl)octyl)spiro[indoline-3,2 -[1,3]dioxolan]-2-one (12e):
32 Figures: Figure 3: A representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 11a, 11e and 11f. 40 µm Plumbagin was used as a positive control. Data are mean ± standard deviation ( S.D.) (n=3), where *p<0.05, **p<0.01 and ***p<0.001 significant difference to untreated control.
33 Figure 4: Representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 11i, 11c and 11g.40 µm Plumbagin was used as a positive control. Data are mean ± S.D. (n=3), where *p<0.05,**p<0.01 and ***p<0.001 significant difference to untreated control. Figure 5: Representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 11b, 11d and 12e. 40 µm Plumbagin was used as a positive control.data are mean ± S.D. (n=3), where *p<0.05, **p<0.01 and ***p<0.001 significant difference to untreated control.
34 Figure 6: Representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 11l, 12d and 12c. 40 µm Plumbagin was used as a positive control. Data are mean ± S.D. (n=3), where *p<0.05, **p<0.01 and ***p<0.001 significant difference to untreated control. Figure 7: Representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 12a, 11j and 11k. 40 µm Plumbagin was used as a positive control. Data are mean ± S.D. (n=3), where *p<0.05, **p<0.01 and ***p<0.001 significant difference to untreated control.
35 Figure 8: Representative graph comparing the percentage cell death of MCF-7 and MDA-MB-231 cells at selected concentrations of test compounds 12b, 11h and 12f. 40 µm Plumbagin was used as a positive control. Data are mean ± S.D. (n=3), where *p<0.05, **p<0.01 and ***p<0.001 significant difference to untreated control. 12e 11d
36 12b 12f Figure 9: Ligand-protein interaction profile of ERα complexes of the least active compounds 11c, 11d, 12b, 12e, 12f. Tables: Table 2: Docking score of the test ligands and positive controls Ligand identifier Docking score/ (kcal/mol) RMSD l.b.* Ospemifene Plumbagin Tamoxifen a f e g i c RMSD u.b.*
37 11b d e a *11j k l d c b h f * RMSD l.b- root mean square deviation of lower bound conformation; RMSD u.b.- root mean square deviation of upper bound conformation (The two variants of RMSD measure the differences in atom conformation ignoring symmetry) Table 3: Flexibility and Polarity features estimated using Ligand Scout Ligand identifier TPSA clogp Rotatable Aromatic bonds atoms 11j k l e d c b f Ospemifene Table 4: Grid point parameters for docking Grid Point Parameters Grid center co-ordinates Grid size X = X = 40
38 Y = Z = Y = 30 Z = 40
Supporting Information
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