Ferulago bernardii as a New Source of α-Pinene Binds to ctDNA: In Silico and in Vitro Studies

Ferulago bernardii Tomk & M. Pimen belongs to Apiaceae family. Various species of the Ferulago genus have antioxidant, anticholinesterase, cytotoxic, and antiproliferative effects. In this study, the essential oil of F. bernardii was extracted using the Clevenger apparatus. The essential oil compounds were identified using GC-MS/FID. The interaction between the essential oil and DNA strands was evaluated through spectrophotometric titration. The molecular mechanism of the interaction between the main components of the essential oil and different DNA strands was assessed using molecular dynamics simulation. Based on the results, 92.03±1.20 % of the essential oil consisted of α-pinene. Therefore, the essential oil could serve as a suitable source of α-pinene. α-pinene is a monoterpene hydrocarbon that has various effects, including anti-inflammatory, antioxidant, antimicrobial, and antitumor properties. The binding constant of the essential oil to DNA strands (K_a ) was determined to be 5.40±0.47×10^-3  M^-1 . Molecular dynamics simulation demonstrated that α-pinene could interact with AT and CG rich DNA strands and indirectly stabilize G-Quadruplex. Given the different applications for α-pinene and its high percentage in the essential oil, it is suggested that researchers pay more attention to F. bernardii in the pharmaceutical, cosmetic, and food industries.