Study of potential xanthine oxidase inhibitors: In silico and in vitro biological activity

Umamaheswari, Muthuswamy; Madeswaran, Arumugam; Asokkumar, Kuppusamy; Sivashanmugam, Thirumalaisamy; Subhadradevi, Varadharajan; Jagannath, Puliyath

doi:10.3329/bjp.v6i2.9175

Cited by 28 publications

(16 citation statements)

References 20 publications

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“…Reliance upon a drug treatment with such harmful side effects lends a sense of urgency to the discovery of compounds with XO inhibitory properties. Extensively used in traditional Chinese medicine, medicinal plants can be a potential source of such compounds . However, the components in medicinal plants are complex and appropriate methodologies must be used to isolate and identify active compounds.…”

Section: Resultsmentioning

confidence: 72%

Quick identification of xanthine oxidase inhibitor and antioxidant from Erycibe obtusifolia by a drug discovery platform composed of multiple mass spectrometric platforms and thin-layer chromatography bioautography

et al. 2014

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As a final step of the purine metabolism process, xanthine oxidase catalyzes the oxidation of hypoxanthine and xanthine into uric acid. Our research has demonstrated that Erycibe obtusifolia has xanthine oxidase inhibitory properties. The purpose of this paper is to describe a new strategy based on a combination of multiple mass spectrometric platforms and thin-layer chromatography bioautography for effectively screening the xanthine oxidase inhibitory and antioxidant properties of E. obtusifolia. This strategy was accomplished through the following steps. (i) Separate the extract of E. obtusifolia into fractions by an autopurification system controlled by liquid chromatography with mass spectrometry. (ii) Determine the active fractions of E. obtusifolia by thin-layer chromatography bioautography. (iii) Identify the structure of the main active compounds with the information provided by direct analysis in real time mass spectrometry. (iv) Calculate the IC50 value of each compound against xanthine oxidase using high-performance liquid chromatography. Using the caulis of E. obtusifolia as the experimental material, seven target peaks were screened out as xanthine oxidase inhibitors or antioxidants. Our screening strategy allows for rapid analysis of small molecules with almost no sample preparation and can be completed within a week, making it a useful assay to identify unstable compounds and provide the empirical foundation for E. obtusifolia as a natural remedy for gout and oxidative-stress-related diseases.

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Section: Resultsmentioning

confidence: 72%

Quick identification of xanthine oxidase inhibitor and antioxidant from Erycibe obtusifolia by a drug discovery platform composed of multiple mass spectrometric platforms and thin-layer chromatography bioautography

et al. 2014

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“…Analysis of the receptor/ligand complex models generated after successful docking of the flavonoids was based on the parameters such as, hydrogen bond interactions, п -п interactions, binding energy, RMSD of active site residues and orientation of the docked compound within theactive site. As a general rule, in most of the potent antigout compounds, both hydrogen bond and п -п hydrophobic interactions between the compound and the active sites of the receptor have been found to be responsible for mediating the biological activity (Umamaheswari et al, 2011).…”

Section: Resultsmentioning

confidence: 99%

Discovery of potential cholesterol esterase inhibitors using <i>in silico</i> docking studies

Sivashanmugam

Muthukrishnan²,

Umamaheswari

et al. 2013

Bangladesh J Pharmacol

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New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. This study deals with the evaluation of the cholesterol esterase inhibitory activity of flavonoids apigenin, biochanin, curcumin, diosmetin, epipervilline, glycitein, okanin, rhamnazin and tangeritin using in silico docking studies. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -7.1 kcal/mol to -5.6 kcal/mol when compared with that of the standard compound gallic acid (-4.1 kcal/mol). Intermolecular energy (-9.1 kcal/mol to -7.1 kcal/mol) and inhibition constant (6.5 µM to 73.2 µM) of the ligands also coincide with the binding energy. All the selected flavonoids contributed cholesterol esterase inhibitory activity, these molecular docking analyses could lead to the further development of potent cholesterol esterase inhibitors for the treatment of obesity. Article Info

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“…During docking experiment, for each ligand molecule 10 poses were generated and scored using Autodock scoring function. H-bond interaction, binding energy, π-π interactions and orientation of the docked compound within the active site are critical for the analysis of receptor-ligand complex and its interaction [11] .…”

Section: Molecular Dockingmentioning

confidence: 99%

Molecular Docking Study of Naturally-derived Neuraminidase Inhibitors Isolated from Phellinus Baumii

Babu¹

2015

Journal of the Chosun Natural Science

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Influenza A virus (H1N1) causes and spreads infectious diseases and becomes a major health threat in humans. Among the subtypes of influenza virus, neuraminidase (NA) plays an important role in viral life cycle and becomes an attractive therapeutic target. Currently two NA inhibitors namely Zanamivir and Oseltamivir are available for treating infectious diseases. Recently five naturally derived polyphenols extracted from Phellinus baumii was reported as inhibitors against NA. Molecular docking is powerful tool in computer aided drug designing which aids in exploring and elucidating the properties of the molecules from their 3D structure. Hence, in the present study, molecular docking was carried out on reported polyphenols isolated from ethanolic extract of fruiting bodies of Phellinus baumii. The objective of this work was to study the interaction and to propose the binding mode of these compounds within the binding site of H1N1 neuraminidase. The results showed these compounds had better binding energy and H-bond interactions with the important active site residues of the receptor which authenticate these compounds contributes to inhibitory activity of neuraminidase to treat influenza infection.

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Study of potential xanthine oxidase inhibitors: In silico and in vitro biological activity

Cited by 28 publications

References 20 publications

Quick identification of xanthine oxidase inhibitor and antioxidant from Erycibe obtusifolia by a drug discovery platform composed of multiple mass spectrometric platforms and thin-layer chromatography bioautography

Quick identification of xanthine oxidase inhibitor and antioxidant from Erycibe obtusifolia by a drug discovery platform composed of multiple mass spectrometric platforms and thin-layer chromatography bioautography

Discovery of potential cholesterol esterase inhibitors using <i>in silico</i> docking studies

Molecular Docking Study of Naturally-derived Neuraminidase Inhibitors Isolated from Phellinus Baumii

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