Chemical profile, biological potential, molecular docking, molecular dynamics, and ADMET approaches of essential oils from extracted endemic Prangos aricakensis leaf and stem

This paper investigated essential oils (EOs) of the endemic Prangos aricakensis (PA) used as spice and aroma by the Turkish people. Using a Clevenger-type device, EOs were obtained for the first time by hydro-distillation from dried parts of PA (L:leaf, S:stem). The EOs of the PALEO and PASEO were analyzed by GC-MS/MS. The main components of both parts were limonene, bornyl acetate, cinnamic acid ethyl ester, and methyl trans-cinnamate. In this work, enzyme inhibition, antioxidant, antimicrobial, antifungal, and DNA protection activities were applied for PASEO and PALEO. The PALEO in DPPH^• and PASEO in ABTS^•+ scavenging activities were better than standard. In BChE inhibition activity, PALEO (6.69 ± 0.01 μg/mL) was more effective than galantamine (9.88 ± 2.42 μg/mL). It was active against pathogen bacteria and fungus, ranging between 32 and 128 μg/mL in terms of MIC, respectively. The results of molecular docking and ADMET of the four major components of EOs supported the effectiveness of the biological activity. Also, molecular dynamics (MD) simulations were performed for 100 ns, and MM-PBSA energies were calculated for the best-scored molecules in docking. In particular, radical scavenger, anti-BChE potential, and usability to develop different formulations against the disease were supported by in vitro, ADMET, and MD studies.