scholarly journals Antioxidant, α-Glucosidase Inhibitory Activity and Molecular Docking Study of Gallic Acid, Quercetin and Rutin: A Comparative Study

2019 ◽  
Vol 3 (2) ◽  
pp. 67 ◽  
Author(s):  
Agus Limanto ◽  
Adelina Simamora ◽  
Adit Widodo Santoso ◽  
Kris Herawan Timotius
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Gallic Acid ◽  
Inhibitory Activity ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Interaction Mechanism ◽  
Docking Study ◽  
Butylated Hydroxytoluene ◽  
Molecular Docking Study

Background: Plant-phenolics and flavonoids, including gallic acid, quercetin and rutin, are considered as safe inhibitors for α-glucosidase. This study aimed to compare antioxidant and α-glucosidase inhibitory activities of gallic acid (GA), quercetin (QUE) and rutin (RUT).Materials and Methods: Pure compounds of GA, QUE, and RUT were used. Their antioxidant and inhibitory activity on α-glucosidase were investigated spectroscopically, including their kinetic analysis and interaction mechanism by docking simulation.Results: All the tested compounds (GA, QUE, and RUT) showed good antioxidant activity better than the standards ascorbic acid (AA) and butylated hydroxytoluene (BHT), with QUE showing the highest antioxidant activity based on 2,2-diphenyl1-picrylhydrazyl (DPPH) radical scavenging activity. Based on their reducing properties, the activities of the compounds follow the following order: AA > GA > BHT > QUE > RUT. Both GA and RUT induced a competitive type of inhibition, with activities stronger than acarbose (IC50 = 823 μg/mL), whereas QUE inhibited in a mixed type manner. The IC50 of GA, QUE, and RUT were 220.12, 65.52, and 224.55 μg/mL respectively. The results obtained from molecular docking indicate that all compounds have affinity in the active site pocket of α-glucosidase, with the hydrogen bond being the major force involved in each compound binding to the enzyme.Conclusion: In conclusion, QUE has better antioxidant and α-glucosidase inhibitory activity than GA and RUT. This work provides insights into the interactions between GA, QUE, and RUT and α-glucosidase.Keywords: docking, gallic acid, α-glucosidase, rutin, quercetin

scholarly journals Synthesis, Molecular Docking and Radical Scavenging Activity of 1,2,4,5-Tetrasubstituted Imidazole Derivatives

2019 ◽  
Vol 31 (11) ◽  
pp. 2448-2452
Author(s):  
Somashekara Bhadrachar ◽  
Giriyapura R. Vijayakumar ◽  
Kittappa M. Mahadevan ◽  
Thippeswamy Basavaraja
Keyword(s):  
Molecular Docking ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Study ◽  
Ceric Ammonium Nitrate ◽  
Assay Method ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Free Radical Scavenging Assay

A series of 1,2,4,5-tetrasubstituted imidazoles (2a-g) were synthesized using 1,2-diketone, 1-naphthaldehyde, substituted aromatic amine and ammonium acetate in the presence of ceric ammonium nitrate as a catalyst. The synthesized compounds were characterized by FT-IR, 1H NMR, Mass spectra and explored for their antioxidant activity by DPPH free radical scavenging assay method. Among the synthesized compounds 2a, 2e and 2f exhibit good antioxidant activities. Molecular docking study was also been performed to know the possible interactions between the synthesized compound and antioxidant receptor 3MNG.

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

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4145
Author(s):  
Amr Farouk ◽  
Mohamed Mohsen ◽  
Hatem Ali ◽  
Hamdy Shaaban ◽  
Najla Albaridi
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Radical Scavenging ◽  
Docking Study ◽  
Gas Chromatography Mass Spectrometry ◽  
Total Phenolic ◽  
Molecular Docking Study ◽  
Mentha Spicata ◽  
Volatile Constituents ◽  
Antioxidant Agents

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.

Synthesis, characterization, antioxidant activity of β-diketonates, and effects of coordination to copper(II) ion on their activity: DNA, BSA interactions and molecular docking study

2019 ◽  
Vol 15 ◽  
Author(s):  
Nenad Joksimović ◽  
Jelena Petronijević ◽  
Nenad Janković ◽  
Marijana Kosanić ◽  
Dušan Milivojević ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Molecular Docking ◽  
Spectroscopic Method ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Docking Study ◽  
Biologically Active ◽  
Scavenging Activity ◽  
Molecular Docking Study

Background: In order to make some progress in discovering the more effective way to eliminate ROS which cause the oxidative stress in organism in humans and bearing in mind the fact that ethyl-2-hydroxy-4-aryl(alkyl)-4-oxo-2-butenoates (β-diketonates) belong to a class of biologically active compounds, series of β-diketonates were synthesized, characterized, and tested to evaluate there antioxidant activity. Further, to investigate how coordination to copper(II) ion affects the activity of β-diketonates, appropriate complexes were synthesized and characterized. Methods: All complexes were characterized by UV-Vis, IR, and EPR spectroscopy, MS spectrometry, and elemental analysis. Fluorescence spectroscopic method was used for investigations of the interactions between biomacromolecules (DNA or BSA) and compound 2E. Viscosity measurements and molecular docking study were performed to confirm the mode of interactions between DNA and BSA and compound 2E. Results: Scavenging activity on DPPH radical revealed that compounds 2A, 2B, and 2E possess largest free radical scavenging, comparable to standard while results of superoxide anion scavenging activities of tested samples showed that maximum scavenging activity (IC50=168.92 µg/mL) was found for 2E, very similar to standard ascorbic acid, followed by 2B and 2G. Results of the interactions between biomacromolecules and 2E indicated that 2E has the affinity to displace EB from the EB-DNA complex through intercalation [Ksv = (3.7 ± 0.1) × 103 M-1], while Ka value obtained via titration of BSA with 2E [Ka = (4.2 ± 0.2) × 105 M-1], support the fact that the significant amount of the drug could be transported and distributed through the cells. Conclusions: All β-diketonates exhibited better scavenging activities than their corresponding copper complexes. Among all tested compounds, 2E gave the highest reducing power, even higher than standard ascorbic acid, while reducing power for compounds 2A and 2B was also good but lower than standard. DNA and BSA binding study for 2E showed that this compound has potential to be used as medicament.

scholarly journals Antioxidant Activity from the Enzymatic Hydrolysates of Chlorella sorokiniana and Its Potential Peptides Identification in Combination with Molecular Docking Analysis

2021 ◽  
Vol 22 (4) ◽  
Author(s):  
Nur Maulida Safitri ◽  
Jue-Liang Hsu ◽  
Wiga Alif Violando
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Health Effect ◽  
Radical Scavenging ◽  
Docking Study ◽  
Chlorella Sorokiniana ◽  
Exchange Chromatography ◽  
Molecular Docking Study ◽  
Dpph Scavenging ◽  
Strong Cation Exchange Chromatography

Chlorella sorokiniana is an edible microalga known for its high protein content with a balanced amino acid composition, nutritional value, beneficial health effect, and natural antioxidant. The enzymatic assays was used to extract the peptides of C. sorokiniana which was an uncommon method to test the antioxidant activity. In this research, protein of C. sorokiniana was extracted, purified, and hydrolyzed in several enzymes and kept at 37°C for 16h. Hence, enzymatic hydrolysate <3kDA was fractionated into 11 portions (C0%, C10%, to C100%) by using offline Strong Cation Exchange Chromatography (SCX) and their antioxidant activity was tested using DPPH (2.2-diphenyl-1-picrylhydrazyl) radical scavenging assay. The results indicated that C80%, contributed to the highest free DPPH scavenging on C. sorokiniana hydrolysate with the inhibition of 22.04%. Furthermore, to find the candidate peptides, this fraction was injected into LC-MS/MS for characterization of it's DPPH inhibitation. LSSATSAPS (m/z 1638,78) and AGLYGHPQTQEE (m/z 1328.59) are peptides that were identified and confirmed by LC-MS/MS. The molecular docking study was conducted to provide the binding simulation between these peptides and the ROS1 as the receptor. In conclusion, our results suggested that the aforementioned peptides were attached to ROS1 binding site and contributed to its potential antioxidant activity.

scholarly journals HPLC Evaluation of Phenolic Profile, Nutritive Content, and Antioxidant Capacity of Extracts Obtained fromPunica granatumFruit Peel

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Sushil Kumar Middha ◽  
Talambedu Usha ◽  
Veena Pande
Keyword(s):  
Antioxidant Activity ◽  
Gallic Acid ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Water Extract ◽  
Scavenging Activity ◽  
Fruit Peel ◽  
Phenolic Profile ◽  
Antioxidant Power

This study revealed polyphenolic content, nutritive content, antioxidant activity, and phenolic profile of methanol and aqueous extracts ofPunica granatumpeel extract. For this, extracts were screened for possible antioxidant activities by free radical scavenging activity (DPPH), hydrogen peroxide scavenging activity and ferric-reducing antioxidant power (FRAP) assays. The total phenolics and flavonoid recovered by methanolic (MPE) and the water extract (AQPE) were ranged from 185 ± 12.45 to 298.00 ± 24.86 mg GAE (gallic acid equivalents)/gm and 23.05 ± 1.54 to 49.8 ± 2.14 quercetin (QE) mg/g, respectively. The EC50of herbal extracts ranged from 100 µg/ml (0.38 quercetin equivalents), for AQPE, 168 µg/ml (0.80 quercetin equivalents), for MPE. The phenolic profile in the methanolic extracts was investigated by chromatographic (HPLC) method. About 5 different flavonoids, phenolic acids, and their derivatives including quercetin (1), rutin (2), gallic acid (3), ellagic acid (4), and punicalagin as a major ellagitannin (5) have been identified. Among both extracts, methanolic extract was the most effective. This report may be the first to show nutritive content and correlation analysis to suggest that phenols and flavonoids might contribute the high antioxidant activity of this fruit peel and establish it as a valuable natural antioxidant source applicable in the health food industry.

Novel 1,2-thiazine-pyridine hybrid: Design, synthesis, antioxidant activity and molecular docking study

2022 ◽  
Vol 19 ◽  
Author(s):  
Rania B. Bakr ◽  
Nadia A.A. Elkanzi
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Sod Activity ◽  
Design Synthesis ◽  
In Silico Docking

Background & objectives: 1,2-thiazine and pyridine heterocycles drew much attention due to their biological activities including antioxidant activity. Based upon fragment based drug design, novel pyrido[1,2]thiazines 9a-c, thiazolidinopyrido[1,2]thiazines 10a-c and azetidinopyrido[1,2]thiazines 11a-c were designed and prepared. Methods: These novel derivatives 9a-c, 10a-c and 11a-c were subjected to screening for their antioxidant activity via various assays as DPPH radical scavenging potential, reducing power assay and metal chelating potential. Results: All the assayed derivatives exhibited excellent antioxidant potential and the tested compounds 9a, 9b, 10a, 10b, 11a and 11b exhibited higher DPPH scavenging potential (EC50 = 32.7, 53, 36.1, 60, 40.6 and 67 µM, respectively) than ascorbic acid (EC50 = 86.58 µM). While targets 9a, 10a and 11a (RP50 = 52.19, 59.16 and 52.25 µM, respectively) exhibited better reducing power than the ascorbic acid (RP50 = 84.66 µM). Computational analysis had been utilized to prophesy the bioactivity and molecular properties of the target compounds. Conclusion: To predict the binding manner of the novel derivatives as antioxidants, in-silico docking study had been performed to all the newly prepared compounds inside superoxide dismutase (SOD) and catalase (CAT) active site. The most active antioxidant candidate 9a (EC50 = 32.7 µM, RP50 = 52.19 µM) displayed excellent binding with Lys134 amino acid residing at Cu-Zn loop of SOD with binding energy score = -7.54 Kcal/mol thereby increase SOD activity and decrease reactive oxygen species.

Sign in / Sign up

Export Citation Format

Share Document