Antiproliferative, Anti-Inflammatory Activities, and Molecular Docking Studies of Secondary Metabolites from Macrosolen tricolor

Abstract

In Vietnam, Macrosolen tricolor is used for the treatment of bloating, broken bones, cough, diarrhea, diuretic, rheumatism, and laxative effects. The study aimed to identify the in vitro antiproliferation and anti-inflammation of all fractions and purified compounds from the M. tricolor whole plants, as well as the in silico molecular docking of the potentially cytotoxic compounds. As the results, fractions (MTH.I, MTH.II, MTE.I, and MTE.II) strongly demonstrated antiproliferative properties against three tested cells, MDA-MB-231, RD, and HepG2 (IC50 values ranged from 4.00 ± 0.20 to 70.60 ± 1.44 μg/mL), as well as anti-inflammatory effects (IC50 values ranged from 4.45 ± 0.08 to 23.00 ± 1.18 μg/mL), whereas other fractions meaningfully evidenced selective cytotoxicity and/or anti-inflammation. Therefore, the phytochemical compositions of the active fractions were illuminated, leading to the characterization of eighteen compounds. Compounds (3–5) revealed the most cytotoxic effects towards all examined cells (IC50 values ranged from 6.88 ± 0.12 to 71.64 ± 1.17 μM) and the strongest anti-inflammatory properties (IC50 values of 16.30 ± 0.92, 7.31 ± 0.55, and 9.23 ± 0.60 μM, respectively). Compound 11 showed potential cytotoxicity against MDA-MB-231, RD, and HepG2 cells (IC50 values of 24.42 ± 0.28, 20.60 ± 0.25, and 3.20 ± 0.02 μM, respectively). Furthermore, compounds (4, 5, and 11) interacted with the active site of the apoptosis regulator Bcl-2 protein (PDB ID: 2O2F), were comparable to PAC, and were compatible with their anticancer activity. This project suggests that M. tricolor is a good source of natural antiproliferative and anti-inflammatory agents and contributes to understanding the biological activities of Macrosolen species in traditional Vietnamese medicine.