In Vitro and In Silico Evaluation of ACE2 and LOX Inhibitory Activity of Origanum Essential Oils and Carvacrol

Abstract

Origanum spp. are used both for culinary purposes and for their biological activities. In this study, commercially Origanum majorana, O. minutiflorum, O. vulgare, and O. onites essential oils, and their prominent constituent carvacrol was evaluated for their in vitro and in silico angiotensin-converting enzyme 2 (ACE2) and lipoxygenase (LOX) enzyme inhibitory potentials. The essential oils were analysed by GC-FID and GC/MS, where carvacrol was identified as the major component (62–81%), confirming the quality. In vitro enzyme inhibition assays were conducted both with the essential oils (20 µg/mL) and with carvacrol (5 µg/mL). The comparative values of ACE2 percent inhibition for O. majorana, O. minutiflorum, O. vulgare and O. onites essential oils were determined as 85.5%, 79.1%, 74.3% and 42.8%, respectively. As a result of the enzyme assays, carvacrol showed 90.7% in vitro ACE2 inhibitory activity. The in vitro LOX inhibition of the essential oils (in the same order) was 89.4%, 78.9%, 81.1%, and 73.5%, respectively, where carvacrol showed 74.8% inhibition. In addition, protein–ligand docking, and interaction profiling was used to gain structural and mechanistic insights into the ACE2 and LOX inhibitory potentials of major Origanum essential oil constituents. The in silico findings agreed with the significant enzyme inhibition activity observed in vitro. Further in vivo studies are suggested to confirm the safety and efficacy of the oils.

In Vitro and In Silico Evaluation of the Antimicrobial and Antioxidant Potential of Thymus pulegioides Essential Oil

“…Ligand–protein interaction analysis shows carvacrol interacting with Glu802 and Ala1079 through HB and also forms other hydrophobic interactions with Phe914, Phe1009, and Ala1078 ( Figure 5 ). These results are in line with previously reported studies that highlighted the anti-lipoxygenase activity of essential oils due to their carvacrol and para -cymene content or the anti-lipoxygenase activity of carvacrol alone [ 102 , 103 , 104 , 105 ].…”

ACE2 and LOX Enzyme Inhibitions of Different Lavender Essential Oils and Major Components Linalool and Camphor

“…Essential oils and their main components have lipophilic properties, and some studies show that SARS-CoV-2 virus membrane integrity is disrupted and they have the potential to penetrate the membrane due to such structural features. , In a previous study by our group, it was demonstrated that linalool inhibited the ACE2 enzyme also by docking . Essential oils and their volatile major components also disrupt viral replication, benefiting the host respiratory system through mucus lysis and bronchodilation .…”

“… 20 , 21 In a previous study by our group, it was demonstrated that linalool inhibited the ACE2 enzyme also by docking. 22 Essential oils and their volatile major components also disrupt viral replication, benefiting the host respiratory system through mucus lysis and bronchodilation. 23 The major compound linalool of Lavandula sp.…”

“…The results were measured by the common colorimetric method 43 and as previously reported. 22 The % inhibition was calculated as the absorbance change for the minute of enzyme activity compared to absorbance change for a minute of the tested oils and compounds. Nordihydroguaiaretic acid was also used as a positive control.…”

Binary Synergistic Combinations of Lavender and Fennel Essential Oils with Amoxicillin

“…The relative retention times (RRTs) of the essential oils were compared to those of authentic samples or their relative retention index (RRI). Computer matching against commercial (Wiley GC/MS Library, MassFinder Software 4.0) and in-house "Başer Library of Essential Oil Constituents" databases built up by genuine compounds and components of known oils was used for identification as previously reported [41].…”