Chemical composition, antioxidant, antimicrobial and antiproliferative activity of Laureliopsis philippiana essential oil of Chile, study in vitro and in silico

Bruna, Flavia; Fernández, Katia; Urrejola, Felipe; Touma, Jorge; Navarro, Myriam; Sepúlveda, Betsabet; Larrazábal, M. J.; Paredes, Adrián; Neira, Iván; Ferrando, Matías; Osorio, Manuel I.; Yáñez, Osvaldo; Bravo, J. L.

doi:10.1016/j.arabjc.2022.104271

Cited by 14 publications

(14 citation statements)

References 51 publications

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“…As seen in Figure S2, the bioavailability radar table of the primary elements of EOs from Nepeta taxa demonstrated substantial scores higher than the employed standard references. The entire pinkness of the chosen regions denotes their better oral bioavailability and pharmacological similarity [35] …”

Section: Resultsmentioning

confidence: 99%

“…As opposed to that, except for phytol and hexahydrofarnesyl acetone, the octanol/water distribution of the anatomical figures is essentially (logP) less than five. As a result, they have the best distribution and excretion via metabolism and bind well to the hydrophobic enzyme pocket [35] . Additionally, phytol and hexahydrofarnesyl acetone‘s exterior images did not cut Lipinski pieces, although they did fail at least one Lipinski rule (Table S4 and Figure S2).…”

Section: Resultsmentioning

confidence: 99%

“…The entire pinkness of the chosen regions denotes their better oral bioavailability and pharmacological similarity. [35] As opposed to that, except for phytol and hexahydrofarnesyl acetone, the octanol/water distribution of the anatomical figures is essentially (logP) less than five. As a result, they have the best distribution and excretion via metabolism and bind well to the hydrophobic enzyme pocket.…”

Section: Physicochemical Properties and Lipinski's "Five Rules"mentioning

confidence: 89%

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Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation

Yenigun,

Basar,

Gul

et al. 2024

ChemistrySelect

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Nepeta taxa are popular plants and sources of traditional Turkish medicine. Chemical constituents in the essential oils (EOs) hydrodistilled from above‐ground parts of Nepeta aristata (NA), N. baytopii (NB), N. italica (NI), N. nuda (NN), and N. stenantha (NS) were determined using GC‐MS. The pharmacological activities of EOs, such as biological activities, were evaluated in vitro. DNA protection activities of NS‐EO were found to be the most effective. The NA‐EO, NI‐EO, and NS‐EO were more potent urease inhibitors, while the NS‐EO exhibited potent AChE inhibitors. Their molecular docking, molecular dynamics and enzyme inhibition results were compatible with the major components. Furthermore, MolDock and binding affinity results were found to be high. Moreover, AChE‐tau‐cadinol, BChE‐tau‐cadinol and tyrosinase‐Caryophyllene oxide complexes showed stability when simulated for 100 ns, with high MM‐PBSA energy values. In addition, the main components′ pharmacokinetic properties were observed to be effective. The present study showed that EOs may be valuable natural products for future pharmacological research, food, and the cosmetic industry according to in vitro and in silico values.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Physicochemical Properties and Lipinski's "Five Rules"mentioning

confidence: 89%

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Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation

Yenigun,

Basar,

Gul

et al. 2024

ChemistrySelect

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“…Still, the examined components of HPLC-MS have not interacted with all CYP isoenzymes. [28,31] The components are also more drug-like and appropriate for use as medicine, according to a bioavailability score of 0.85 for components of GC-FID and 0.56 for rosmarinic and caffeic acid. On the contrary, the low bioavailability scores of chlorogenic ChemistrySelect acid (0.11) and rutin (0.17) indicate that their drug similarity is also low (Tables 4 and 5).…”

Section: Admet Properties Of Major Components Identified In Hplc-ms/m...mentioning

confidence: 99%

In Vitro Bioactivities and In Silico ADME Profile for Potential Biological Target Prediction of Selected Phytochemicals Using Six Nepeta Species

Yenigun,

Basar,

Gül

et al. 2024

ChemistrySelect

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Several Nepeta species, used in traditional uses, represent sources of valuable phytochemical composition, as well as in vitro biological and in silico clinical activities. In the present study, the antioxidant and DNA protective properties of methanol: chloroform (1 : 1) extracts of six Nepeta species were evaluated by comparison with standards. In HPLC‐MS/MS analysis, the main components of the extracts were identified as rosmarinic acid, caffeic acid, chlorogenic acid, shikimic acid, and scutellarin. In the GC‐FID analysis, the highest components were palmitate and cis‐11‐eicosenoic acid. N. aristata has the greatest total phenol and flavonoid contents. N. baytopii, N. aristata, N. italica, N. stenantha, and N. nuda exhibited the highest antioxidant activities. The N. nuda, N. aristata, N. italica, and N. trachonitica extracts were shown to have the most potent DNA protection activity. According to the result of the GC‐FID and HPLC‐MS/MS analysis of Nepeta extracts, ADMET studies of the main components of the extracts were performed. It was evaluated that palmitic acid had BBB permeability, but oleic acid was toxic. The in vitro and in silico results confirmed that Nepeta L. extracts are potential natural products.

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“…The antioxidant capacity in vitro of AVEO was determined using radical scavenging activity (DPPH, ABTS, superoxide anion) and ferric ion reducing antioxidant power (FRAP) assays. In terms of the protocol of Bruna et al with slight modifications [20], the DPPH radical scavenging capacity was executed. Based on the method by Hossen et al with minor modifications [21], the ABTS radical scavenging ability of essential oil was carried out.…”

Section: Antioxidant Activity In Vitro Of Aveomentioning

confidence: 99%

Enhancement of Oxidative Stability of Deep-Fried Sunflower Oil by Addition of Essential Oil of Amomum villosum Lour.

Zhao

et al. 2023

Antioxidants

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In this study, the essential oil of the fruits of Amomum villosum Lour. (AVEO) was extracted through steam distillation and the components of the AVEO were analyzed using Gas Chromatography-Mass Spectrometry (GC-MS). Additionally, the antioxidant capacity in vitro of the AVEO was gauged using radical scavenging activity (DPPH, ABTS, superoxide anion) and ferric ion reducing antioxidant power (FRAP) assays; the antioxidant effect of a certain concentration of AVEO is even comparable to 0.08 mg/mL of butylated hydroxytoluene (BHT). Moreover, AVEO was applied to sunflower oil in a 30 h successive deep-frying experiment. Throughout the frying procedure, the sunflower oil-added antioxidant showed different degrees of benign changes in the physical and chemical parameters compared to the blank group, with 1 g/kg of AVEO being more consistent with 0.01 g/kg of tert-butyl hydroquinone (TBHQ), while 1.5 g/kg of essential oil revealed a stronger antioxidative capability. Meanwhile, the organoleptic characteristics of Chinese Maye, including its appearance, taste, flavor, and overall acceptability, were ameliorated when AVEO was added at 1.5 g/kg. Consequently, AVEO can be applied to substitute synthetic antioxidants as a natural antioxidant and flavoring agent during the deep-frying course of food.

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Chemical composition, antioxidant, antimicrobial and antiproliferative activity of Laureliopsis philippiana essential oil of Chile, study in vitro and in silico

Cited by 14 publications

References 51 publications

Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation

Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation

In Vitro Bioactivities and In Silico ADME Profile for Potential Biological Target Prediction of Selected Phytochemicals Using Six Nepeta Species

Enhancement of Oxidative Stability of Deep-Fried Sunflower Oil by Addition of Essential Oil of Amomum villosum Lour.

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