&lt;i&gt;In silico&lt;/i&gt; docking studies of aldose reductase inhibitory activity of commercially available flavonoids

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

doi:10.3329/bjp.v7i4.12314

Cited by 11 publications

(11 citation statements)

References 15 publications

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“…Limited literature data and molecular docking analysis have shown that natural biomolecules with potent aldose reductase inhibitory actions include flavonoids like quercetin, quercitrin, myricitrin, coumarins, monoterpenes, stilbenes, etc. Flavonoids with binding energy (BE) ranging between -9.33 to -7.23 kcal/mol exhibited AR inhibitory properties, as evidenced by in-silico docking studies [8,32,33] . Five bioactive compounds, namely macrocarpals A-E detected in the ethanol extracts of the leaves of E. globulus, showed antibacterial actions, HIVRTase (HIV-reverse transcriptase) inhibitory activity and also inhibited AR [8,32,33] .…”

Section: Introductionmentioning

confidence: 99%

“…Flavonoids with binding energy (BE) ranging between -9.33 to -7.23 kcal/mol exhibited AR inhibitory properties, as evidenced by in-silico docking studies [8,32,33] . Five bioactive compounds, namely macrocarpals A-E detected in the ethanol extracts of the leaves of E. globulus, showed antibacterial actions, HIVRTase (HIV-reverse transcriptase) inhibitory activity and also inhibited AR [8,32,33] . Attenuation in ROS level may be due to increased production or diminished depletion of enzymes, like catalase, glutathione peroxidase and superoxide dismutase.…”

Section: Introductionmentioning

confidence: 99%

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Exploration of natural enzyme inhibitors with hypoglycemic potentials amongst Eucalyptus Spp. by in vitro assays

Dey¹,

Mitra²,

Katakam³

et al. 2014

WJD

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AIM:To investigate the presence and potency of natural enzyme inhibitors with hypoglycemic potentials amongst Eucalyptus Spp. by in vitro assays. METHODS:The leaf extracts of the three different Eucalyptus species [E. globulus (EG), E. citriodora (EC), E. camaldulensis (ECA)] were subjected to in vitro assay procedures to explore the prevalence of natural enzyme inhibitors (NEIs) after preliminary qualitative and quantitative phytochemical evaluations, to study their inhibitory actions against the enzymes like α-amylase, α-glucosidase, aldose reductase, angiotensin converting enzyme and dipeptidyl peptidase 4 playing pathogenic roles in type 2 diabetes. The antioxidant potential and total antioxidant capacity of the species were also evaluated. RESULTS:Major bioactive compounds like polyphenols (341.75 ± 3.63 to 496.85 ± 3.98) and flavonoids (4.89 ± 0.01 to 7.15 ± 0.02) were found in appreciable quantity in three species. Based on the IC50 values of the extracts under investigation, in all assays the effectivity was in the order of EG > ECA > EC. The results of the ferric reducing antioxidant power assay showed that the reducing ability of the species was also in the order of EG > ECA > EC. A strong correlation (R 2 = 0.81-0.99) was found between the phenolic contents and the inhibitory potentials of the extracts against the targeted enzymes. CONCLUSION:

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Exploration of natural enzyme inhibitors with hypoglycemic potentials amongst Eucalyptus Spp. by in vitro assays

Dey¹,

Mitra²,

Katakam³

et al. 2014

WJD

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“…Extracts from onion and different flavonoids activate the cellular antioxidant system. Analysis of the receptor/ligand complex models generated after successful docking of the flavornoids was based on the various parameters such as hydrogen bond interactions, binding energy, inhibition constant and orientation of the docked compound within the active site (Madeswaran et al, 2013). …”

Section: Resultsmentioning

confidence: 99%

“…The probability of performing local search on an individual in the population was set to 0.06 (Madeswaran et al, 2013).…”

Section: Docking Methodologymentioning

confidence: 99%

Computational drug discovery of potential TAU protein kinase I inhibitors using in silico docking studies

Madeswaran¹,

Umamaheswari²,

Asokkumar³

et al. 2013

Bangladesh J Pharmacol

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The objective of the current study is to evaluate the tau protein kinase I inhibitory activity of flavonoids using in silico docking studies. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. Memantine, a known neuro-receptor antagonist is currently used in the treatment of Alzheimer's disease. The results showed that all the selected flavonoids showed binding energy ranging between -7.07 kcal/mol to -4.85 kcal/mol when compared with that of the standard (-5.89 kcal/mol). Inhibition constant (6.62 µM to 280.05 µM) and intermolecular energy (-9.45 kcal/mol to -6.64 kcal/mol) of the ligands also coincide with the binding energy. These molecular docking analyses could lead to the further development of potent tau protein kinase I inhibitors for the treatment of Alzheimer's disease. Further investigations on the above compounds and in vivo studies are necessary to develop potential chemical entities for the prevention and treatment of Alzheimer's disease.

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“…Phyto-molecules serving as natural enzyme inhibitors (NEIs) can serve as successful therapeutic targets in the control of this chronic disease. [ 4 5 6 7 8 9 10 11 12 13 14 15 ] Inhibition of carbohydrate hydrolyzing enzymes like α-amylase and α-glucosidase helps to reduce postprandial hyperglycemia. Inhibition of other enzymes like AR, DPP-4, ACE, and PPAR-γ also presents an effective strategy to combat type 2 DM naturally.…”

Section: Introductionmentioning

confidence: 99%

Chemometrics optimized extraction procedures, phytosynergistic blending and in vitro screening of natural enzyme inhibitors amongst leaves of Tulsi, Banyan and Jamun

De¹,

Bhandari²,

Singla³

et al. 2015

Phcog Mag

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Background:Tulsi, Banyan, and Jamun are popular Indian medicinal plants with notable hypoglycemic potentials. Now the work reports chemo-profiling of the three species with in-vitro screening approach for natural enzyme inhibitors (NEIs) against enzymes pathogenic for type 2 diabetes. Further along with the chemometrics optimized extraction process technology, phyto-synergistic studies of the composite polyherbal blends have also been reported.Objective:Chemometrically optimized extraction procedures, ratios of polyherbal composites to achieve phyto-synergistic actions, and in-vitro screening of NEIs amongst leaves of Tulsi, Banyan, and Jamun.Materials and Methods:The extraction process parameters of the leaves of three plant species (Ficus benghalensis, Syzigium cumini and Ocimum sanctum) were optimized by rotatable central composite design of chemometrics so as to get maximal yield of bio-actives. Phyto-blends of three species were prepared so as to achieve synergistic antidiabetic and antioxidant potentials and the ratios were optimized by chemometrics. Next, for in vitro screening of natural enzyme inhibitors the individual leaf extracts as well as composite blends were subjected to assay procedures to see their inhibitory potentials against the enzymes pathogenic in type 2 diabetes. The antioxidant potentials were also estimated by DPPH radical scavenging, ABTS, FRAP and Dot Blot assay.Results:Considering response surface methodology studies and from the solutions obtained using desirability function, it was found that hydro-ethanolic or methanolic solvent ratio of 52.46 ± 1.6 and at a temperature of 20.17 ± 0.6 gave an optimum yield of polyphenols with minimal chlorophyll leaching. The species also showed the presence of glycosides, alkaloids, and saponins. Composites in the ratios of 1:1:1 and 1:1:2 gave synergistic effects in terms of polyphenol yield and anti-oxidant potentials. All composites (1:1:1, 1:2:1, 2:1:1, 1:1:2) showed synergistic anti-oxidant actions. Inhibitory activities against the targeted enzymes expressed in terms of IC50 values have shown that hydro-ethanolic extracts in all cases whether individual species or composites in varying ratios gave higher IC50 values thus showing greater effectivity.Conclusion:Current research provides the state-of-the-art of search of NEIs amongst three species by in-vitro assays which can be further utilized for bioactivity-guided isolations of such enzyme inhibitors. Further, it reports the optimized phyto-blend ratios so as to achieve synergistic anti-oxidative actions.SUMMARY The current research work focuses on the optimization of the extraction process parameters and the ratios of phyto-synergistic blends of the leaves of three common medicinal plants viz. banyan, jamun and tulsi by chemometrics. Qualitative and quantitative chemo profiling of the extracts were done by different phytochemical tests and UV spectrophotometric methods. Enzymes like alpha amylase, alpha glucosidase, aldose reductase, dipeptidyl peptidase 4, angiotensin converting enzymes ...

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<i>In silico</i> docking studies of aldose reductase inhibitory activity of commercially available flavonoids

Cited by 11 publications

References 15 publications

Exploration of natural enzyme inhibitors with hypoglycemic potentials amongst Eucalyptus Spp. by in vitro assays

Exploration of natural enzyme inhibitors with hypoglycemic potentials amongst Eucalyptus Spp. by in vitro assays

Computational drug discovery of potential TAU protein kinase I inhibitors using in silico docking studies

Chemometrics optimized extraction procedures, phytosynergistic blending and in vitro screening of natural enzyme inhibitors amongst leaves of Tulsi, Banyan and Jamun

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