Chemical Constituents with Anti-HIV Activities from the Roots of Sophora tonkinensis

Abstract:

In order to study the anti-HIV protease activity and molecular docking mechanism of Sophora tonkinensis roots, the chemical constituents from roots were isolated by silica gel, MCI and Sephadex LH-20. HIV protease was used to screen the compounds against HIV in vitro, and molecular docking was used to preliminarily explore the binding mechanism between the active compounds and HIV-1 protease. The results showed that eight compounds were isolated from S. tonkinensis roots. Based on spectral data, their structures were identified as trifolirhizin (1), matrine (2), N-acetylnicotinamide (3), 2'-O-methyladenosine (4), calycosin-7-O-β-D-glucoside (5), roseoside (6), sophoranochromene (7), and ononin (8). Besides, two plasticizer derivatives were also obtained as bis(2-ethylhexyl)benzene-1,2-dicarboxylate (9) and disobutyl phthalate (10). The IC₅₀ values of compounds 1 and 2 are 13.2 and 38.6 μg/mL, respectively. Molecular docking showed that it had certain binding effect with HIV protease. Compounds 3- 5 were isolated from this plant for the first time, while compounds 1 and 2 exhibited moderate anti-HIV activities.

Key words:Sophora tonkinensis;Chemical constituents;Isolation and identification;Anti-HIV-1 protease activity;Molecular docking