Essential Oil Compositions and Biological Activities of Broussonetia papyrifera Aerial Parts: An Integrated In Vitro and In Silico Study.

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.