Essential Oil Compounds of Andaliman (Zanthoxylum acanthopodium DC.) Fruit Varieties and Their Utilization as Skin Anti-Aging Using Molecular Docking

Kintamani, Endang; Batubara, Irmanida; Kusmana, Cecep; Tiryana, Tatang; Mirmanto, Edi; Asoka, Shadila Fira

doi:10.3390/life13030754

Cited by 6 publications

(5 citation statements)

References 30 publications

(34 reference statements)

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“…Then, the optimized ligands were also imported into the AutoDockTools software, version 1.5.7, to add polar hydrogens and Gasteiger charges. All ligands were kept exible before being saved in (.pdbqt) format (Hanwell et al 2012;Yan et al 2022;Kintamani et al 2023).…”

Section: Analysis Of Docking Molecularmentioning

confidence: 99%

Non-clinical investigations about cytotoxic and anti-platelet activities of gamma-terpinene

Souza,

Pimentel,

de Sousa

et al. 2024

Naunyn-Schmiedeberg's Arch Pharmacol

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Gamma-terpinene (γ-TPN) is a cyclohexane monoterpene, isolated from essential oils of pharmacologically active plant species, such as tea tree (Melaleuca alternifolia), oregano (Origanum vulgare), rosemary (Rosmarinus o cinalis L.), thyme (Thymus vulgaris Marchand) and eucalyptus (Eucalyptus sp.). Terpenes are widely studied for their recognized pharmacological actions on the cardiovascular system, hemostasis and antioxidant actions. The objective of this study was to investigate the cytotoxic and antiplatelet activity of γ-TPN in non-clinical study models. For the in silico evaluation, the PreADMET, SwissADME and SwissTargetPrediction software were used. Molecular docking was performed using the AutoDockVina and BIOVIA Discovery Studio databases. The cytotoxicity of γ-TPN was analyzed by the MTT assay with normal murine endothelial (SVEC4-10) and broblast (L929) lines. Platelet aggregation was evaluated with platelet-rich (PRP) and platelet-poor (PPP) plasma from spontaneously hypertensive rats (SHR), in addition to SVEC4-10 cells pre-incubated with γ-TPN (50, 100 and 200 µM) for 24 h. In in vivo tests, SHR animals were also used, pre-treated by gavage with γ-TPN for 7 days, distributed into four groups (control, 25, 50 and 100 mg/Kg). At the end, blood samples were collected to measure nitrites using the Griess reagent. γ-TPN proved to be quite lipid-soluble (Log P = + 4.50), with a quali ed pro le of similarity to the drug, good bioavailability, and adequate pharmacokinetics. The monoterpene exhibited a nity mainly for the P2Y12 receptor (6.450 ± 0.232 Kcal/mol), moderate cytotoxicity for L929 (CC 50 = 333.3 µM) and SVEC 4-10 (CC 50 = 366.7 µM). The presence of γ-TPN in SVEC 4-10 cells was also able to reduce platelet aggregation by 51.57 and 44.20%, respectively, at the lowest concentrations (50 and 100 µM). It was concluded that γ-TPN has a good a nity with purinergic receptors and an effect on the reversal of platelet aggregation and oxidative stress, being promising and safe for therapeutic targets and subsequent studies in the control of thromboembolic diseases.

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Section: Analysis Of Docking Molecularmentioning

confidence: 99%

Non-clinical investigations about cytotoxic and anti-platelet activities of gamma-terpinene

Souza,

Pimentel,

de Sousa

et al. 2024

Naunyn-Schmiedeberg's Arch Pharmacol

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“…Similarly, molecular docking has been utilized in the selection of compounds present in ginger essential oil for their potential as anti-acne and antiskin aging agents, as demonstrated by Asoka et al (2022aAsoka et al ( , 2022b. In another study, Kintamani et al (2023) employed in silico methods to identify active compounds in andaliman essential oil with anti-skin aging properties. Furthermore, molecular docking and dynamics have been utilized by Nurlela et al (2022) to predict the efficacy of diterpenoid kaurene compounds as specific antiviral candidates against SARS-CoV-2.…”

Section: Receptorsmentioning

confidence: 99%

Potential of Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds Against Breast Cancer Cells Based on In Silico Study

Cahya,

Nurlela,

Tohir

et al. 2024

J Jamu Indo

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Breast cancer is a leading cause of cancer-related deaths in Indonesia. However, the drugs that are commonly used for treatment can cause side effects and become resistant over time. A study was conducted to test the cytotoxic activity of broadleaf mahogany (Swietenia macrophylla) seed extract on MCF-7 breast cancer cells in vitro. The study aimed to predict active compounds in the broadleaf mahogany seeds that have the potential to act as anti-breast cancer agents using in silico analysis. Molecular docking, visualization of the interaction between the receptor and the ligands, and physicochemical analysis were used to determine the most promising compounds. The receptors used were fibroblast growth factor receptor 1 (FGFR1), vascular endothelial growth factor receptor 2 (VEGFR2), insulin-like growth factor type 1 receptor (IGF-1R), estrogen receptor (ER-α), and progesterone receptor (PR). The results showed that 12 compounds have the potential to be active as anti-breast cancer agents. Three of these compounds, 3β,6-dihydroxydihydrocarapine, stigmasterol, and 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-chroman-4-one, were predicted to have similar mechanisms of inhibition as a comparator drug based on binding site similarity values. These compounds are predicted to be taken orally and are promising for further research.

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“…We have used this method before to reveal the potential of Andaliman (Zanthoxylum acanthopodium DC.) fruit essential oil as an anti-aging agent and antiacne potency of red ginger 30,31 . In this study, all identified components were further subjected to molecular docking study to confirm their potential to inhibit the skin-aging-related enzymes.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Component Discrimination and Anti-skin-aging Potency of Emprit and Red Ginger Essential Oil: Chemometric, Molecular Docking and Molecular Dynamics Study

Badrunanto,

Asoka,

Wahyuni

et al. 2023

Valensi

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Emprit and red ginger essential oils (EOs) are natural sources of antioxidants that have the potential to be used in cosmetics, one of which is as an anti-skin-aging. The aim of this study was to determine the component differences and anti-skin-aging potential of the two EOs. The components were determined by GC-MS, while discrimination was done by chemometric. The potential of the components as the anti-skin-aging were evaluated by molecular docking and molecular dynamics (MD) simulations. A total 66 components were identified in both EOs, where eucalyptol (17.92%) and camphene (15.12%) were the main component in emprit and red ginger, respectively. Chemometric analysis revealed two discriminant clusters highlighting their dissimilarity with germacrene D and α-zingiberene are the key markers for differentiation. The docking and MD simulations were demonstrated the four main components of emprit EO, namely α-curcumene, α-zingiberene, β-bisabolene and β-sesquiphellandrene, have the best docking scores and interact with the enzymes with a relatively stable interaction. AdmetSAR evaluation of the four components has shown good bioavailability and declared safe. This study succeeded in revealing two ginger EOs differences based on their components and demonstrated the emprit ginger EO was more promising as a natural anti-skin-aging agent for further research.

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Essential Oil Compounds of Andaliman (Zanthoxylum acanthopodium DC.) Fruit Varieties and Their Utilization as Skin Anti-Aging Using Molecular Docking

Cited by 6 publications

References 30 publications

Non-clinical investigations about cytotoxic and anti-platelet activities of gamma-terpinene

Non-clinical investigations about cytotoxic and anti-platelet activities of gamma-terpinene

Potential of Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds Against Breast Cancer Cells Based on In Silico Study

Component Discrimination and Anti-skin-aging Potency of Emprit and Red Ginger Essential Oil: Chemometric, Molecular Docking and Molecular Dynamics Study

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