Screening and characterization estrogen receptor ligands from Arnebia euchroma (Royle) Johnst. via affinity ultrafiltration LC-MS and molecular docking

• DOI: 10.3389/fpls.2022.1012553
• Publication Date: 2022-11-07T04:52:55Z
• Authors: Lian Zhu; Sheng-jun Ma; Ming-juan Liu; Kai-lin Li; Shuai E; Zi-ming Wang; Sha-ni Li; Sheng-lan Zhang; Wei Cai
• Keywords: UHPLC-Q-Exactive Orbitrap mass spectrometry; 0301 basic medicine; 03 medical and health sciences; breast cancer; Plant culture; molecular docking; Plant Science; Arnebiae Radix; affinity ultrafiltration; estrogen receptor; SB1-1110; 3. Good health

Arnebiae Radix (dried root of Arnebia euchroma (Royle) Johnst.) is a traditional Chinese medicine (TCM) used to treat macular eruptions, measles, sore throat, carbuncles, burns, skin ulcers, and inflammations. The extract can exert anti-breast cancer effects through various mechanisms action. This study aimed rapidly screen potential estrogen receptor (estrogen α β) ligands from the extract. In this study, an analytical method based on affinity ultrafiltration coupled with UHPLC-Q-Exactive Orbitrap mass spectrometry was established for screening identifying ligands. Then, bindings components active site were investigated via molecular docking. Moreover, surface plasmon resonance (SPR) experiments six compounds performed verify affinity. As result, total 21 screened using ultrafiltration. Among them, 14 10 showed β, respectively. All those could have good multiple amino acid residues addition, display great by SPR. in be Traditional medicine. results demonstrated that ultrafiltration–UHPLC-Q-Exactive not only aids interpretation bioactive possible action but also provides further effective basis quality control valuable herb