Title:Mentha longifolia ssp. longifolia Essential Oil Components as Novel Carbonic
Anhydrase Isoform II and IX Inhibitors: Biological and Molecular
Docking Studies
Volume: 20
Issue: 6
Author(s): Ayça Aktaş Karaçelik*Gözde Yalçın Özkat
Affiliation:
- Department of Food Processing, Espiye Vocational School, Giresun University, Giresun, Turkey
Keywords:
Carbonic anhydrase inhibition, molecular docking, ADMET, essential oil, Mentha longifolia, inhibitor.
Abstract:
Background: Medicinal plant oils are used in the treatment of various human diseases due to
their phytochemical components. Recently, enzyme inhibition studies have been increasing in cosmetics,
the food industry, and especially pharmaceuticals.
Objective: The main goal of this study is to focus on a specific interaction between the essential oil components
of Mentha longifolia ssp. longifolia and carbonic anhydrase (CA) enzyme in vitro and in silico.
Methods: The chemical composition of the essential oil was identified by gas chromatography coupled
with mass spectrometry (GC-MS). The CA inhibitory activity of M. longifolia essential oil was investigated
by using esterase activity for the first time in this study. Molecular docking was performed separately
for two different CA isoforms (CA-II and CA-IX).
Results: Among fourteen components identified, piperitone (27.14%), 2-acetylcyclopentanone (21.05%),
p-menthan-3-one (13.90%), menthan (6.60%), and piperitone oxide (6.52%) were defined as the major
compounds. The essential oil showed remarkable inhibitory activity against CA with an IC50 value of
0.010 mg/mL. According to the molecular docking analysis, caryophyllene oxide (-6.5 kcal/mol for CAIX
isoform, -6.8 kcal/mol for CA-II isoform) and trans-caryophyllene (-6.3 kcal/mol for CA-IX isoform, -
6.7 kcal/mol for CA-II isoform) molecules showed the best inhibitory activity in two different CA isoforms.
In this study, it was determined that all molecules are bioavailable by ADMET analyses.
Conclusion: The results of this study are valuable for the development of natural and new CA enzyme
inhibitors without side effects in the treatment of diseases, such as glaucoma, obesity, and epilepsy.
