DOI: 10.1039/d4ra07646j ISSN: 2046-2069
In vitro and in silico hybrid approach to unveil triterpenoids from Helicteres hirsuta leaves as potential compounds for inhibiting Nrf2
Minh Hien Nguyen, Nguyen Thien Han Le, Bui Quoc Huy Nguyen, Mai Thanh Thi Nguyen, Truong Nhat Van Do, Tho Huu Le, Vu Thanh Nguyen, Chia-Hung Yen3β-O-trans-caffeoylbetulinic acid from Helicteres hirsuta inhibited Nrf2 in Huh7 with IC50 of 74.5 μg mL−1. Docking and dynamics simulations showed strong binding affinity of this compound and PI3Kα, an upstream modulator of Nrf2 in cancer cells.