Antioxidant Activity and Molecular Docking Study of Volatile Constituents from Different Aromatic Lamiaceous Plants Cultivated in Madinah Monawara, Saudi Arabia

Abstract

A comparative study of volatile constituents, antioxidant activity, and molecular docking was conducted between essential oils from Mentha longifolia L., Mentha spicata L., and Origanum majorana L., widely cultivated in Madinah. The investigation of volatile oils extracted by hydrodistillation was performed using Gas Chromatography-Mass Spectrometry (GC-MS). A total number of 29, 42, and 29 components were identified in M. longifolia, M. spicata, and O. majorana representing, respectively, 95.91, 94.62, and 98.42, of the total oils. Pulegone (38.42%), 1,8-cineole (15.60%), menthone (13.20%), and isopulegone (9.81%) were the dominant compounds in M. longifolia oil; carvone (35.14%), limonene (27.11%), germacrene D (4.73%), and β-caryophyllene (3.02%) were dominant in M. spicata oil; terpin-4-ol (42.47%), trans-sabinene hydrate (8.52%), γ-terpinene (7.90%), α-terpineol (7.38%), linalool (6.35%), α-terpinene (5.42%), and cis-sabinene hydrate (3.14%) were dominant in O. majorana oil. The antioxidant activity, assessed using DPPH free radical–scavenging and ABTS assays, was found to be the highest in O. majorana volatile oil, followed by M. spicata and M. longifolia, which is consistent with the differences in total phenolic content and volatile constituents identified in investigated oils. In the same context, molecular docking of the main identified volatiles on NADPH oxidase showed a higher binding affinity for cis-verbenyl acetate, followed by β-elemene and linalool, compared to the control (dextromethorphan). These results prove significant antioxidant abilities of the investigated oils, which may be considered for further analyses concerning the control of oxidative stress, as well as for their use as possible antioxidant agents in the pharmaceutical industry.

Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of Allium sativum L. (Garlic) Essential Oil

“…Table 4 shows that all of constituents are not able to interfere with CYP2D6 and CYP3A4 and would not be metabolized by either. The excretion parameters showed that the total clearance (0.103 and 1.363 log mL/min/kg) achieved positive values, meaning a quick excretion [ 15 ]. Volatile organic compounds can influence the expression and activity of cytochrome P450 enzymes and transferases involved in the metabolism of other drugs in the system.…”

“…Nowadays, computational models such as molecular docking are carried out as a bioinformatic tool to study the inhibition of several enzymes that negatively affect the antioxidant activity, such as xanthine oxidase, nitric oxide synthases (NOS), cytochrome P450 reductase, and nicotinamide-adenine dinucleotide phosphate (NADPH) oxidase, as well as the mitochondrial electron transport chain. Furthermore, it is known that reactive oxygen species (ROS) generation occurs in the mitochondria via oxidative phosphorylation and through the enzyme NADPH oxidase [ 15 ]. Additionally, NADPH oxidase-mediated cell proliferation participates in intracellular signaling processes and has been observed in a variety of cancer cells and in tissue repair processes [ 16 ].…”

Insights into antiradical mechanism and pro-oxidant enzyme inhibitor activity of walterolactone A/B 6-O-gallate-β-d-pyranoglucoside originating fromEuonymus laxiflorusChamp. usingin silicostudy

“…The result that was obtained is in line with the findings of other studies as well. 41,42 This demonstrates that compound Wal can prevent the action of NO enzyme in producing superoxide.…”

In Silico Study for Algerian Essential Oils as Antimicrobial Agents against Multidrug-Resistant Bacteria Isolated from Pus Samples

“…The profiles of interaction and visualization were performed for the best-docked complexes using Discovery Studio software (Ver. 21.1.0.20298) [ 63 ].…”