| dc.description.abstract | Isolation and identification of sinensetin from powder extract of Orthosiphonis spiralis (Lour.) Merr., and the interaction between drug candidates presented in O.spiralis and three receptors such as 17beta-HSD1, ErbB2, and PKB/Akt-2 via molecular docking and pharmacophore were investigated. The extraction of sinensetin was performed through various stages including liquid-liquid extraction with dichloromethane solvent, classic column chromatography (CC) with gradient elution, and preparative high-performance liquid chromatography (prep-HPLC) with acetonitrile-water (41:59). The presence of sinensetin was examined by dichloromethane-methanol (95:5) as a developing solvent of thin-layer chromatography (TLC) method under UV 365 nm with a blue fluorescent band, UV 254 nm with a quenching band and 10% sulfuric acid in ethanol with a yellow band. Alternatively, sinensetin can be detected by high-performance liquid chromatography (HPLC) with mobile phase acetonitrile-water (50:50) at the retention time around 14 minutes. The structure elucidation was shown in MS, NMR spectroscopy and UV-Vis spectra, which absorbs at maximum wavelength of 215 nm. Regarding anti-breast cancer activity, totally 24 drug candidates showed the best docking score towards three proteins, which was lower than -8.0 kcal/mol. For pharmacophore features, all the ligands well-contacted to binding pocket of receptors comprising Ser 142, Tyr 155, Phe 192, Val 225, Phe 259, Leu 149, Met 279, Val 196, Phe 226, Met 193 in 17beta-HSD1; Ser 442, Asn 281, Thr 6, Thr 2, Tyr 282, Leu 292, Leu 415 in ErbB2; and Lys 277, Arg 6, Thr 162, Ser 9, Thr 292, Val 166, Met 282, Met 229 in PKB/Akt-2. These results revealed that anti-breast cancer property might possibly result from the presence of flavonoid and triterpenes family including sinensetin in O.spiralis.
Keywords:
Orthosiphonis spiralis (Lour.) Merr
Sinensetin
Polymethoxyflavones
Breast cancer
Molecular docking | en_US |
