Lvsiyujins A–G, new sesquiterpenoids, from Curcuma phaeocaulis Valeton root tuber and their preliminary pharmacological property assessment based on ADME evaluation, molecular docking and in vitro experiments

Abstract

The ethanol extract from the root tuber of Curcuma phaeocaulis Valeton (CP), a well-known traditional Chinese medicine named Curcumae radix, revealed excellent anticancer activity in vitro cytotoxic assay and in...

Sesquiterpenoids isolated from the rhizome of Curcuma phaeocaulis Valeton: antitumor activity, in silico molecular docking and molecular dynamics study

“…The obtained water solution was further partitioned with CHCl 3 , EtOAc (10 L Â 5), and n-butanol successively to give the CHCl 3 fraction (65 g). The CHCl 3 -soluble portion was subjected to silica gel column chromatography (10 Â 80 cm) and eluted with CHCl 3 /EtOAc/methanol (75 : 25 : 2, v/v/v) to obtain twelve fractions (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12), which were combined according to TLC analysis. Compounds 1 (3 mg) and 14 (4 mg) were obtained from Fr.11 (3.3 g) through silica gel column chromatography.…”

“…42 Furthermore, the threshold value of 80% of the score of ligand and receptor docking was used to evaluate the docking results. 11 This indicates that the compounds have potential antitumor activity when the score values are higher than the threshold value.…”

“…10 In addition, we reported that the extract of the root tuber of C. phaeocaulis (named Curcumae radix), another tissue of this plant, could significantly inhibit the growth of 4T1 breast cancer cells, and sesquiterpenoids played an important role in the anticancer activity. 11 The use of these two tissues in traditional Chinese medicine is different, 10 but the structural types of sesquiterpenoids in the two tissues of this plant are similar. We speculated that sesquiterpenoids with a similar structure in the chloroform-soluble fraction of the Curcumae Rhizoma extract also exhibited strong antitumor activity.…”