Screening and analysis of the targeted compounds in Choerospondias axillaris extract by receptor chromatographic column with immobilized angiotensin II type 1 receptor

As a result of the lack of modern techniques, the study of Tibetan medicine has been hindered in identifying bioactive compounds. Herein, we established a chromatographic approach using an immobilized angiotensin II type 1 receptor (AT 1 R) via a one-step method triggered by haloalkane dehalogenase. The bioactive compounds from Choerospondias axillaris (Guangzao) were screened and identified using the immobilized AT 1 R followed by MS. Frontal analysis (FA) and adsorption energy distribution (AED) were used to evaluate the association constants. Molecular docking was used to investigate the binding configurations, and the surface efficiency index, binding efficiency index, and ligand-lipophilicity efficiency (LLE) were calculated to assess the drug-like properties. The results identified naringenin, pinocembrin, and chrysin as the compounds that specifically bind to AT 1 R in Guangzao. FA and AED confirmed that there is only one type of binding site between these compounds and AT 1 R. The association constants were (2.40 ± 0.02) × 10 4 M −1 for naringenin (5.22 ± 0.26) × 10 4 M −1 for pinocembrin, and (4.27 ± 0.14) × 10 4 M −1 for chrysin, respectively. These compounds can bind with AT 1 R through the orthosteric binding pocket. Naringenin exhibited better LLE than pinocembrin and chrysin. These results confirmed the feasibility of using the immobilized AT 1 R column for screening and analyzing bioactive compounds in Tibetan medicines.