ORIGINAL ARTICLE
Bali Medical Journal (Bali MedJ) 2025.
Volume 14.
Number 3 : 724-731 P-ISSN.
E-ISSN: 2302-2914
Phytochemical profiling and glutathione peroxidase 1-targeted in silico analysis of mango mistletoe (Dendrophthoe pentandr.
A natural antioxidant prospect Acivrida Mega Charisma1*.
Yohanes Ardian Kapri Negara1.
Yani Ambari2.
I Ketut Sudiana3.
Win Darmanto4.
Marsellyna Rahma Gantari1.
Jessica Dewi Nur Aini1.
Aulia Umi Rohmatika5.
Ilham Kurniawan5
ABSTRACT
Introduction: Plant-derived antioxidants are being increasingly explored for their potential in preventing oxidative stress-related diseases.
Mango mistletoe (Dendrophthoe pentandra (L.
) Miq.
) is traditionally used for its potent antioxidant properties.
This study aimed to characterize the phytochemical composition and explore the antioxidant potential of Dendrophthoe pentandra leaves using a combination of experimental and in silico approaches.
Methods: Ethanolic extracts of Dendrophthoe pentandra leaves were prepared by maceration and subjected to qualitative phytochemical screening for primary and secondary metabolites.
Thin-layer chromatography (TLC) was used to identify quercetin-like flavonoids.
Representative flavonoids reported in D.
pentandra or suggested by TLC were then docked in silico against Glutathione Peroxidase 1 (GPx.
using AutoDock tools to assess binding affinity and interaction patterns, and inhibition constants (K.
were estimated from binding energies.
Results: Phytochemical profiling revealed the presence of key secondary metabolites, predominantly flavonoids, phenolics, and tannins.
TLC analysis indicated quercetin- and kaempferol-like compounds based on characteristic Rf values and UV responses.
Molecular docking of representative flavonoids demonstrated strong binding affinities toward GPx1, with quercetin showing the lowest binding energy and the most favorable interaction profile.
calculations further supported the higher predicted inhibitory potency of quercetin and kaempferol compared with other tested compounds, suggesting their plausible role as GPx1 modulators.
These integrated phytochemical and computational findings support the antioxidant prospect of Dendrophthoe pentandra leaves through GPx1-targeted Conclusion: Mango mistletoe (Dendrophthoe pentandr.
leaves contain bioactive phytochemicals and flavonoids with favorable predicted interactions with GPx1, indicating their potential as antioxidant candidates that warrant further in vivo validation.
Department of Medical Laboratory.
Faculty of Health Sciences.
Anwar Medika University.
Sidoarjo.
East Java.
Indonesia Department of Pharmacy.
Faculty of Health Sciences.
Anwar Medika University.
Sidoarjo.
East Java.
Indonesia Department of Anatomical Pathology.
Faculty of Medicine.
Airlangga University.
Surabaya.
East Java.
Indonesia Department of Biology.
Faculty of Science and Technology.
Airlangga University.
Surabaya.
East Java.
Indonesia Faculty of Medicine.
Universitas Pembangunan Nasional AuVeteranAy Jawa Timur.
Surabaya.
East Java.
Indonesia *Corresponding to:
Acivrida Mega Charisma.
Department of Medical Laboratory.
Faculty of Health Sciences.
Anwar Medika University.
Sidoarjo.
East Java.
Indonesia.
vrida@uam.
Received: 2025-10-02 Accepted: 2025-11-23 Published: 2025-12-25 Keywords: Glutathione peroxidase, mango mistletoe, molecular docking, screening phytochemistry, secondary Cite This Article: Cahrisma.
Negara.
Ambari.
Sudiana.
Darmanto.
Gantari.
Aini, .
Rohmatika.
Kurniawan.
Phytochemical profiling and glutathione peroxidase 1-targeted in silico analysis of mango mistletoe (Dendrophthoe pentandr.
leaves: A natural antioxidant prospect.
Bali Medical Journal 14.
:724-731.
DOI: 10.
15562/bmj.
INTRODUCTION
Indonesia is one of the countries with the highest levels of biodiversity in the world, particularly in terms of medicinal plant IndonesiaAos tropical rainforests are the second largest globally after Brazil and are home to approximately 30,000 of the worldAos approximately 40,000 identified plant species.
Approximately 940 species are known to have been used as traditional medicinal plants by various indigenous communities for generations, and collectively represent approximately 90% of the cultivated medicinal flora in Asia.
One of the widely used traditional medicinal plants is the mango mistletoe (Dendrophthoe pentandra (L.
) Miq.
), a parasitic plant that grows on mango trees, especially in lowland areas.
Dendrophthoe pentandra leaves are empirically utilized for their strong antioxidant activity and are traditionally used as anti-inflammatory, analgesic, antiviral, and anticancer agents.
However, scientific validation of its efficacy and safety is still needed, considering the report of the Indonesian Food and Drug Monitoring Agency indicating that some traditional medicines may contain Bali Medical Journal 2025.
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ORIGINAL ARTICLE
Phytochemically.
Dendrophthoe pentandra is known to contain various bioactive compounds, including flavonoids, tannins, alkaloids, saponins, amino acids, and carbohydrates.
Flavonoids, as phenolic compounds, play a role in scavenging reactive oxygen species, chelating metal ions, and modulating cellular antioxidant enzymes, thus contributing to the prevention of oxidative stress that plays a role in the pathogenesis of cancer, cardiovascular disease, and neurodegenerative disorders.
Phytochemical screening is an important approach to identify the presence and characteristics of secondary metabolites in natural materials, either semi-quantitatively, quantitatively, using specific reagents according to the analysis objectives.
Thin-layer chromatography is widely used to strengthen screening results as a confirmatory method in the identification and separation of secondary metabolites in small quantities.
2,5,6 This method is a form of liquid chromatography that involves a stationary phase and a mobile phase .
7 Various previous studies have reported that Dendrophthoe pentandra has diverse pharmacological activities, antidiabetic, and hypolipidemic, which are generally attributed to its flavonoid content, especially quercitrin, which is known to inhibit cancer cell growth and modulate oxidative stress-related The selection of glutathione peroxidase 1 (GPx.
as a molecular target is based on its central role in the cellular defense system against oxidative stress, through catalyzing the reduction of hydrogen peroxide and lipid hydroperoxides.
Flavonoids contained in Dendrophthoe pentandra have been reported to be able to modulate enzymes involved in cellular redox regulation, making their interaction with GPx1 relevant to study.
11,12 In this study, auranofin was used as a reference ligand because it is known to be a GPx1 Although Dendrophthoe pentandra has long been used traditionally and is reported to have antioxidant activity, the molecular interaction of its flavonoids with GPx1 has never been systematically Therefore, this study aims to conduct a qualitative profiling of secondary metabolites of Dendrophthoe pentandra leaves and evaluate the binding affinity of representative flavonoids to GPx1 through a molecular docking approach with auranofin as a reference ligand.
METHODS
Study designs This in vitro and in silico study was profiling using thin-layer chromatography and docking simulations performed using AutoDock 4.
The ligands were prepared with Avogadro 1.
Receptor preparation was done using Discovery Studio Visualizer 2025, and the final visualization was performed in both Discovery Studio Visualizer 2021 and MOE 2015.
The 3D structures used in this study were obtained in FASTA.
PDB, and PDBQT formats.
The 3D crystal structure of the selenocysteineto-glycine mutant of human glutathione peroxidase 1, with PDB code 2F8A, was acquired from the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB).
The chemical structures of the ligands, including Auranofin (PubChem CID 16667.
Quercitrin (PubChem CID 5280.
Kaempferol 3-O--L-rhamnopyranoside (PubChem CID 15558.
, and Rutin (PubChem CID 5280.
, were sourced from the PubChem Substance and Compound Database.
Preparation of Mango Mistletoe Leaves Extract Sampling of Dendrophthoe pentandra (L.
Miq.
was conducted in the Bojonegoro area.
Bojonegoro Regency.
The plant species was identified and confirmed at the Materia Medica Integrated Service Unit.
Sample preparation began with cleaning the collected plants to remove soil and debris, followed by washing with clean, running water.
The leaves were selected as the plant part used in this study.
These leaves were then thinly chopped and airdried indoors under shade to prevent direct exposure to sunlight.
Once dried, the leaf material .
was ground into a coarse powder using a blender, sieved through an 18-mesh sieve, and stored in a sealed container to prevent moisture absorption.
The dried simplisia Bali Medical Journal 2025.
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was then used as the raw material for further phytochemical analysis.
The dried and blended samples were subjected to maceration using 95% ethanol at a ratio of 1:7 .
ample to solven.
for 72 hours at room temperature.
The extraction process was carried out with occasional stirring to enhance compound dissolution.
After maceration, the extract was filtered, and the solvent was evaporated using a rotary evaporator until a concentrated extract was obtained.
Phytochemical Test of the Extract Phytochemical screening was conducted to identify the presence of alkaloids, flavonoids, tannins, polyphenols, and saponins in the Dendrophthoe pentandra For alkaloid detection, 1-2 mL of extract was mixed with 2 mL of chloroform and 2 mL of ammonia, homogenized, and The filtrate was then treated with 3-5 drops of concentrated HCCSOCE, forming two distinct layers.
The upper layer was transferred into three separate test tubes and tested with MayerAos.
WagnerAos, and Dragendorff Aos reagents.
A positive alkaloid reaction was indicated by the formation of a white, cloudy precipitate (MayerAo.
, yellow to red coloration (WagnerAo.
, or purple to orange coloration (Dragendorff Ao.
The Flavonoid test was performed by adding a small amount of magnesium powder, 2N HCl, and 4-5 drops of ethanol to a 1-2 mL extract sample.
A color change to red, yellow, or orange confirmed the presence of flavonoids.
Tannin detection involved heating 1-2 mL of extract in a water bath, followed by filtration and the addition of 1% gelatin solution.
The formation of a white precipitate indicated a positive result for tannins.
Similarly, for the polyphenol test, 1-2 mL of extract was heated in a water bath, filtered, and treated with FeCl3 A color change to green, bluishgreen, or blue-black, or the presence of a precipitate, confirmed the presence of Lastly, the saponin test was performed by adding hot water to 1-2 mL of extract, allowing it to cool, and vigorously shaking it for 10 minutes.
The formation of stable foam indicated the presence of saponins.
Thin Layer Chromatography (TLC) Test The TLC identification test was performed using a G60F254 silica plate that was ORIGINAL ARTICLE activated in an oven at 60-80AC for 30 The plate was then cut into dimensions of 5 cm y 10 cm.
The mobile phase used for chromatographic separation consisted of a methanol: chloroform mixture in a 1:1 ratio .
Quercetin and piperine were used as reference standards for comparison.
Detection of flavonoid compounds was carried out using 1% FeCl3 as a reagent.
If the spots did not appear clearly, visualization was conducted under UV light at a wavelength of 254 nm.
Ligand Preparation Three flavonoid compounds (Rutin.
Quercitrine, and Kaempferol 3-O-L-rhamnopyranosid.
,2 the reference inhibitor Auranofin, were selected based on their reported antioxidant and enzyme-modulating The chemical structures of these ligands were obtained from the PubChem compound database .
ttps:// go.
in SDF format using their respective CID numbers.
The initial geometry optimization of all ligands was performed using Avogadro and MOE with the MMFF94 force field to ensure that the ligands were in their lowest energy conformation.
After optimization, ligands were converted into PDB format and further processed into PDBQT format using AutoDock Tools (ADT) 4.
2, where Gasteiger partial charges were assigned, non-polar hydrogens were merged, and rotatable bonds were defined while maintaining the planarity of aromatic Protein Preparation The three-dimensional crystallographic structure of GPx1 was downloaded from the Protein Data Bank .
ttps://w.
using the PDB ID 2F8A.
The protein structure was pre-processed using Discovery Studio by removing cocrystallized water molecules, ligands, and ions that might interfere with the docking process.
Special attention was given to the catalytic triad of GPx1, especially Gly47 and Gly48, which are key residues involved in the redox activity of the enzyme.
The cleaned structure was subsequently imported into AutoDock Tools, where all polar hydrogens were added.
Kollman charges were assigned, and torsional flexibility was disabled to maintain a rigid receptor conformation.
The resulting structure was saved as PDBQT for docking.
13 The selected structure represents a mutant GPx1 in which Sec47 is substituted by Gly47, resulting in Gly47/Gly48 being treated as a surrogate for the catalytic center during docking simulations.
Grid Box Configuration and Docking Protocol Docking simulations were conducted using AutoDock Vina .
The search space was defined to comprehensively cover the active site region of GPx1 based on the catalytic site surrounding Gly47, which is a critical residue for peroxidase The grid box was centered at coordinates center_x = (-3.
224, center_y = 25.
063, center_z = 23.
with dimensions of 26 y 26 y 26 yI in each direction, ensuring sufficient coverage of the binding pocket and allowing the ligands to explore the interaction The exhaustiveness value was set to 64, which controls the accuracy of the global search algorithm.
For each ligand, nine binding poses were generated, and the conformation with the lowest binding energy .
ost negative iG) was selected for further analysis.
Analysis of Docking Results and Interaction Profiling The best docking poses .
ith the lowest binding energ.
were visualized and analyzed using Discovery Studio Visualizer 2021 (BIOVIA).
Chimera, and MOE.
The focus of analysis was on hydrogen bonding, hydrophobic interactions.
A-A stacking, van der Waals interactions, and salt bridges formed between ligands and active site residues.
Residues involved in critical interactions, especially those in the vicinity of Gly47.
Gly48.
Trp143.
Gln79, and Arg179, were annotated in detail.
The strength and stability of interactions were inferred based on the bond distance, bond type, and geometry.
2D and 3D interaction maps supported visualization to illustrate ligand binding orientation Inhibition Constant (K.
Estimation The inhibition constant (K.
for each ligand was approximated based on the Gibbs free binding energy .
G) obtained from docking, using the following thermodynamic equation iG = -RT ln Ki, where iG represents the binding energy .
cal/mo.
R is the gas constant .
cal/molAK).
T is absolute temperature .
ssumed to be 298.
15 K).
The equation was applied in Python or spreadsheet software to calculate the estimated Ki in micromolar (M).
The calculated Ki value serves as a comparative parameter for ligand inhibitory potency, where lower Ki values suggest stronger ligand-target binding affinity.
Validation and Controls To validate the docking protocol, the reference ligand Auranofin, a known GPx1 inhibitor, was redocked into the protein structure.
The binding mode and interactions were compared to literaturereported data to ensure the reliability of docking parameters.
Additionally, the reproducibility of ligand binding poses was confirmed by repeating docking procedures under identical parameters for three independent runs.
Data Analysis The study results were analyzed descriptively by presenting the findings in tables and images.
The obtained data were then compared with relevant literature to interpret and validate the results.
RESULTS
Phytochemical screening Morphological identification confirmed that the sample used in this study was Dendrophthoe pentandra.
Qualitative phytochemical analysis of mango mistletoe leaf extract showed the presence of various secondary metabolites (Table Figure 1A-1E).
The test results showed that flavonoids were detected through a red color change after the addition of zinc powder and 2N hydrochloric acid.
Alkaloids were consistently identified through positive reactions with MayerAos reagent, which produced an orange color.
Dragendorff Aos reagent, which produced a reddish-yellow color, and WagnerAos reagent, which showed a green color Tannin compounds gave positive results, indicated by a greenish color change after the addition of gelatin.
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ORIGINAL ARTICLE
addition, polyphenols and flavonoids showed positive reactions with 1% iron.
chloride reagent in the ethanol extract and ethyl acetate fraction, which was indicated by a blackish-brown color The presence of saponins was confirmed by the formation of stable foam after shaking.
Thin-Layer Chromatography (TLC) Profile Phytochemical screening confirmed the presence of major antioxidant compounds, including flavonoids, alkaloids, tannins, polyphenols, and saponins.
Thin-layer chromatography was used as a qualitative method to identify active constituents in mistletoe mango extract.
The TLC analysis utilized a methanol: chloroform .
mobile phase and polar silica gel 60 F254 plates, which had been activated at 70AC to ensure optimal separation.
After bottling the ethanol extract, the TLC plate was developed, air-dried, and examined under UV light at 254 and 366 nm (Figure 1F & 1G).
The TLC results showed three distinct spots in the extract.
A yellow spot was observed at 254 nm, while a black spot appeared at 366 nm.
One of the spots had an Rf value of 0.
91, closely matching the quercetin standard (Rf 0.
, indicating the presence of flavonoids.
The other spots were not further identified, as the chosen solvent system was optimized mainly for detecting tannins and evaluating the polarity of the compounds (Table .
Molecular docking to GPx1 Molecular docking simulations showed that three flavonoid compounds, namely rutin, quercitrin, and kaempferol 3-O-L-rhamnopyranoside, interact with the active site of GPx1 with higher affinity than the reference ligand auranofin.
Validation of the docking protocol by redocking the malonic acid co-crystal ligand resulted in a root mean square deviation of 0.
yI with a binding energy of Ae3.
9 kcal/ mol and an inhibition constant (K.
of 390 AAM, indicating excellent ligand pose reproduction.
Docking of the test compounds showed binding energies of Ae6.
6 kcal/mol for rutin.
Ae5.
9 kcal/ mol for quercitrin, and Ae5.
5 kcal/mol for kaempferol 3-O--L-rhamnopyranoside, respectively, while auranofin had a binding Table 1.
Phytochemical Screening of Mango Mistletoe (Dendrophthoe pentandra (L.
) Miq.
) Leaf Extract No.
Chemical Compounds Flavonoid Alkaloid Reagent Results Interpretation Zn.
HCl 2N.
Ethanol
Formed red color
( )
Meyer
Formed orange color
( )
Dragondorf
Formed rosewood color
( )
Wagner
Formed green color
( )
Tannin
Gelatin
Formed green color
( )
Polyphenols FeCl3 1% Formed brown color
( )
Aquadest Formed stable foam .
cm high foam for 10 minute.
( ) Saponins Figure 1.
(A) Flavonoid Test Results ( ), (B) Alkaloid Test Results ( ), (C) Tannin Test Results ( ), (D) Polyphenol Test Results ( ), (E) Saponin Test Results ( ), (F) TLC Staining Results under UV Light at 254 nm, (G) TLC Staining Results under UV Light at 366 Table 2.
Thin Layer Chromatography Test with Methanol and Chloroform .
Mobile Phase Sample Rf Price Ray Looks Light .
Light .
Leaf Extract of Mango Mistletoe Faded brown Brown Yellow Yellow Black energy of Ae4.
9 kcal/mol.
The calculated Ki values AUAUare in line with these binding energies, namely 12.
2 AAM for rutin, 49.
AAM for quercitrin, 97.
4 AAM for kaempferol 3-O--L-rhamnopyranoside, and 253 AAM for auranofin.
Ligand interactions with the active residues of GPx1 involve a combination of hydrogen bonds, van der Waals interactions, and ionic bridges, which stabilize the ligand-protein complex (Figure 2A).
Molecular docking analysis showed Bali Medical Journal 2025.
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that auranofin binds to mutant GPx1 in the catalytic pocket with a binding energy of Ae4.
9 kcal/mol (Figure 2B).
Flavonoid docking showed lower binding energies, namely Ae6.
6 kcal/mol for rutin.
Ae5.
9 kcal/ mol for quercitrin, and Ae5.
5 kcal/mol for kaempferol 3-O--L-rhamnopyranoside.
Auranofin forms several hydrogen bonds with residues Gly48.
Gln82.
Trp160.
Arg179.
Arg180, and Thr143.
Quercitrin interacts with GPx1 through hydrogen bonds with Gln82.
Thr143.
Met142, and Arg179, as well as van der Waals ORIGINAL ARTICLE interactions with Gly47.
Gly48.
Trp160.
Arg180.
Asp144, and Lys146, accompanied by A-cation interactions with Arg179 and hydrophobic interactions with Leu142 and Met142 (Figure 2C).
Rutin shows the lowest binding energy and forms six hydrogen bonds with residues Gly47.
Gly48.
Leu46.
Arg98.
Thr143, and Gly80, as well as van der Waals interactions with Thr49.
Asn161.
Asp144.
Arg180.
Met142.
His81.
Gln82, and Arg179, including a hydrophobic A-alkyl interaction with Leu147 (Figure 2D).
Kaempferol 3-O--Lrhamnopyranoside binds to GPx1 through hydrogen bonds with Gly48 and Gln82.
A-cation interactions with Arg179 and Arg180, and van der Waals interactions with Thr143.
Thr49.
Leu46.
Gly47.
Arg98.
Leu147, and Asp144, accompanied by hydrophobic A-sigma interactions with Gly48 and T-shaped A-A interactions with Trp160 (Figure 2E).
Figure 2.
A) Redocking of the co-crystallized ligand.
B) Docking pose of auranofin bound to the catalytic pocket of human GPx1 mutant.
C) Docking pose of quercitrin bound to the catalytic pocket of human GPx1 mutant.
D) Docking pose of rutin bound to the catalytic pocket of human GPx1 mutant.
E) Docking pose of Kaempferol 3-O--Lrhamnopyranoside bound to the catalytic pocket of human GPx1 mutant Table 3.
Binding affinities and Inhibition Constant of selected ligands to GPx1
(PDB ID: 2F8A)
DISCUSSION
This study integrated a qualitative phytochemical approach and in silico analysis based on molecular docking to explore the antioxidant potential of mango mistletoe (Dendrophthoe pentandr.
Species identification was carried out based on morphological characters and the taxonomic framework of Southeast Asian plants as summarized in Flora Malesiana and modern plant phenotype ontology,14 and was strengthened by reports on plastome characters and the hemiparasitic nature of Dendrophthoe pentandra, which is partially dependent on the host but still maintains photosynthetic 15Ae17 The use of phytochemical screening and thin-layer chromatography as part of the standardization of natural products follows common practices in the development of medicinal plants and traditional formulations.
1,4,18,19 The molecular docking approach to GPx1 with auranofin as a reference was carried out in line with computational-based redox and cancer target exploration strategies that have been widely used in flavonoid and natural compound research.
11Ae13 Phytochemical showed that Dendrophthoe pentandra leaves contain flavonoids, tannins, polyphenols, alkaloids, and saponins, which are consistent with previous reports Binding Affinity (Kcal/mo.
Inhibition Constant
(AAM)
Comparison to Auranofin Malonic acid Co-crystallized ligand Auranofin .
eference inhibito.
Reference Rutin Stronger binding than Auranofin Quercitrin Stronger binding than Auranofin Kaempferol 3-O--Lrhamnopyranoside Stronger binding than Auranofin Ligand on Dendrophthoe pentandra and other Loranthaceae species known to be rich in protective secondary metabolites.
2,6,8,20
These findings are also in line with crospecies phytochemical studies showing the dominance of flavonoids and tannins in tropical medicinal plant extracts.
21Ae25 The TLC profile showing numerous spots with characteristic color reactions of flavonoids and tannins supports the high content of phenolic compounds, which ecologically play a role as a chemical defense mechanism in parasitic and semiparasitic plants.
26 The initial detection of rutin, quercitrin, and kaempferol derivatives is also consistent with reports of phytochemicals in Dendrophthoe pentandra and other tropical plants with antioxidant, analgesic, and antiinflammatory activities.
27Ae29 However, as emphasized in the TLC literature, common eluent systems have resolution limitations, so compound identification remains preliminary and requires further high-resolution analytical methods.
5Ae7 Molecular docking analysis showed that the tested flavonoids had a stronger Bali Medical Journal 2025.
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binding affinity for GPx1 than auranofin, with rutin exhibiting the lowest predicted binding energy and inhibition constant Protocol validation through co-crystal ligand redocking followed standard principles of modern docking accuracy evaluation, where ligand pose reproducibility is an indicator of model 30,31 Ligand interactions with key residues such as Gly47/Gly48.
Arg179.
Thr143, and Asp144 are consistent with previous structural reports and docking studies that emphasize the role of these residues in GPx1 stability and catalytic 32Ae35 The use of the mutant GPx1 structure (Sec47IeGly.
is a common approach in in silico studies to allow exploration of non-covalent interactions in selenocysteine-based enzymes, without losing the relevance of key catalytic Biologically, these docking findings are relevant to experimental evidence showing that flavonoids such as rutin and quercitrin can increase glutathione levels and modulate cellular antioxidant 37Ae41 GPx1 is a key enzyme in the antioxidant defense network that controls peroxide reduction and maintains intracellular redox balance.
42Ae44 Auranofin, known to modulate the redox system through interactions with thiol-based enzymes, has been widely used in the context of cancer and oxidative stress.
45 In addition to flavonoids, other metabolites such as tannins and saponins are also known to have broad anti-inflammatory, 46Ae51 Various studies on other plants have shown that high phenolic and flavonoid contents are correlated with significant antioxidant capacity,52Ae55 thus the phytochemical profile of Dendrophthoe pentandra provides a strong chemical basis for its empirically reported antioxidant Theoretically, targeting GPx1 in this study is based on the enzymeAos central role in maintaining cellular redox homeostasis, where dysfunction in its activity contributes to oxidative stress and the progression of chronic diseases, including cancer and degenerative disorders.
42Ae44 Flavonoids are known to have pleiotropic mechanisms of action, ranging from free radical scavenging and metal ion chelation to modulation of antioxidant enzymes such as GPx, superoxide dismutase, and 56Ae58 Molecular docking serves as an exploratory tool to map possible structural interactions and formulate initial mechanistic hypotheses, rather than as direct evidence of the direction of their biological effects.
The main strength of this study lies in the integration of phytochemical profiling with a molecular docking-based structure approach, as well as the use of reference ligands to evaluate the relative performance of test compounds.
This approach allows for an initial mechanistic interpretation of the potential bioactivity of Dendrophthoe pentandra.
However, this study has limitations that should be considered.
The phytochemical data are qualitative, and the TLC system used was not specifically optimized for flavonoid resolution.
therefore, compound Furthermore, the docking analysis was performed on a mutant GPx1 structure and did not consider protein dynamics, the biological environment, or experimental Therefore, the findings of this study should be understood as hypothesisgenerating, and further studies, including quantitative analysis, biochemical assays, and biological models, are needed to confirm their functional and therapeutic CONCLUSION Phytochemical screening and TLC analysis demonstrated the presence of flavonoidrich secondary metabolites in the leaves of Dendrophthoe pentandra.
In silico profiling indicated that rutin, quercitrin, and kaempferol 3-O--L-rhamnopyranoside bind to GPx1 with favorable predicted affinities, suggesting potential interaction with antioxidant defense pathways.
Together with qualitative evidence of phenolic and flavonoid constituents, these findings indicate that Dendrophthoe pentandra leaves may represent a However, these results are predictive in nature, and the functional implications remain to be confirmed.
Further in vitro and in vivo studies are needed to validate the antioxidant activity, elucidate the mechanisms, and Bali Medical Journal 2025.
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determine the physiological relevance.
Previous literature has reported the ability of flavonoids to modulate oxidative stress through free radical scavenging and enhancement of endogenous antioxidant systems, which provides a rationale for future investigation of Dendrophthoe pentandra in this context.
DISCLOSURES
Ethical Approval Ethical approval not applicable, as this study involved only plant material and in silico analyses without human or animal Funding This research was funded and supported by the Directorate General of Vocational Higher Education under grant numbers 421/SPK/D.
D4/PPK.
APTV/Vi/2024 and 009/SP2H/PPKM-PTV.
3/LL7/2024,
as well as by Anwar Medika University, which provided institutional support for this study.
Conflict of Interest The authors declare that there was no conflict of interest.
Author Contribution AMC: Conceptualization.
Methodology.
Writing - Original Draft Preparation.
YAKN: Data Curation.
Investigation.
Yani Ambari:
Formal Analysis.
Visualization.
IKS Resources.
Validation.
WD: Supervision.
Writing - Reviewing and Editing.
MRG: Methodology.
Data Curation.
JDNA: Visualization.
Investigation.
AUR: Validation.
Writing - Original Draft Preparation.
IK: Formal Analysis.
In Silico Analysis.
Writing Original Draft Preparation.
Acknowledgments The authors would like to thank the Ministry of Education and Research and Anwar Medika University, as well as all those who have participated and assisted in the implementation of this study.
REFERENCES