Authors
Ty Viet Pham, Nguyen Thi Thoa, Nguyen Thi Huong, Le The Hoai, Tran Quang Hai, Shaza W Shantier, Nguyen Thi Kim Thanh, Phan Hong Minh, Huynh Thi Ngoc Ni, Vo Thi Dung, Ninh The Son
Published in
Chemistry & biodiversity. Volume 23. Issue 9. Pages e71730.
Abstract
The current study offers an integrated in vitro and in silico evaluation of the chemical composition and biological activities of the essential oils from Broussonetia papyrifera (L.) Vent. stem bark and leaves, collected in Vietnam. The oils were predominant by oxygenated sesquiterpenes. Major compounds in the stem bark oil included (Z)-dihydro-apofarnesol (13.84%), ishwarane (8.96%), spathulenol (7.87%), palmitic acid (7.58%), and (E)-dihydro-apofarnesol (6.71%), while the leaf oil was characterized by spathulenol (34.78%), n-hexanol (16.64%), ishwarane (7.33%), and (Z)-dihydro-apofarnesol (6.41%). B. papyrifera essential oils showed moderate cytotoxicity against MCF-7 and HepG2 cancer cell lines, with IC50 values of 33.2-56.3 µg/mL. The oils strongly scavenged DPPH radicals with IC50 values of 33.15-47.83 µg/mL, as well as remarkably inhibited nitric oxide (NO) and prostaglandin E2 (PGE2) production with IC50 values of 24.15-88.70 µg/mL. In silico ADME and toxicity predictions indicated favorable drug-likeness, good gastrointestinal absorption, and low toxicological risk for the major compounds. Molecular docking revealed stable binding of the major compounds to protein targets cyclooxygenase-1 (COX-1), COX-2, 5-lipoxygenase (5-LOX), and xanthine oxidase (XO), with binding energies ranging from -4.3 to -8.0 kcal/mol. Collectively, B. papyrifera essential oils are promising sources of bioactive compounds with antioxidant and anti-inflammatory potential.
PMID:
42773741
Bibliographic data and abstract were imported from PubMed on 23 Sep 2026.
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