Favorable binding of Quercetin to α-Synuclein as potential target in Parkinson disease: An <i>Insilico</i> approach

Baul, Himadri Shekhaar; Muniyan, Rajiniraja

doi:10.5958/0974-360x.2018.00038.0

Cited by 16 publications

(3 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Baul and Rajiniraja [42] performed a molecular docking study using flavonoids such as quercetin, epigallocatechin gallate (EGCG), and acacetin to predict inhibitory activities and their ability to inhibit the enzyme α -synuclein. The results showed that the flavonoids present low energy value interactions with residues Lys45, Lys43, Lys32, and Val40, being essential for activity in this protein.…”

Section: Parkinson's Diseasementioning

confidence: 99%

Computational Studies Applied to Flavonoids against Alzheimer’s and Parkinson’s Diseases

Monteiro

Viana

Nayarisseri³

et al. 2018

Oxidative Medicine and Cellular Longevity

View full text Add to dashboard Cite

Neurodegenerative diseases, such as Parkinson's and Alzheimer's, are understood as occurring through genetic, cellular, and multifactor pathophysiological mechanisms. Several natural products such as flavonoids have been reported in the literature for having the capacity to cross the blood-brain barrier and slow the progression of such diseases. The present article reports on in silico enzymatic target studies and natural products as inhibitors for the treatment of Parkinson's and Alzheimer's diseases. In this study we evaluated 39 flavonoids using prediction of molecular properties and in silico docking studies, while comparing against 7 standard reference compounds: 4 for Parkinson's and 3 for Alzheimer's. Osiris analysis revealed that most of the flavonoids presented no toxicity and good absorption parameters. The Parkinson's docking results using selected flavonoids as compared to the standards with four proteins revealed similar binding energies, indicating that the compounds 8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, capensinidin, and rosinidin are potential leads with the necessary pharmacological and structural properties to be drug candidates. The Alzheimer's docking results suggested that seven of the 39 flavonoids studied, being those with the best molecular docking results, presenting no toxicity risks, and having good absorption rates (8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, aspalathin, butin, and norartocarpetin) for the targets analyzed, are the flavonoids which possess the most adequate pharmacological profiles.

show abstract

Section: Parkinson's Diseasementioning

confidence: 99%

Computational Studies Applied to Flavonoids against Alzheimer’s and Parkinson’s Diseases

Monteiro

Viana

Nayarisseri³

et al. 2018

Oxidative Medicine and Cellular Longevity

View full text Add to dashboard Cite

show abstract

“…Several drug candidates are focused on targeting proteins that are present after or during BBB deterioration which may be involved in drug failure toward alleviating disease symptoms. On the other hand, several drug candidates have been proposed through virtual screening and molecular docking methods [34][35][36]. In these studies, the compounds show favorable interaction with the pathogenic proteins but possess low BBB and CNS permeability, high toxicity and adverse effects.…”

Section: Discussionmentioning

confidence: 99%

In Silico Study of Thymohydroquinone Interaction with blood–brain Barrier Disrupting Proteins

et al. 2020

View full text Add to dashboard Cite

Aim: To evaluate the inhibitory interaction of thymohydroquinone against blood–brain barrier (BBB)-associated neuropsychiatric and neurodegenerative disorders. Materials & methods: An elaborated in silico study was designed to evaluate the interaction of thymohydroquinone with BBB-disrupting proteins and to highlight its pharmacokinetic and safety attributes. Results: Thymohydroquinone demonstrated stable interaction with BBB-disrupting protein active site with Ki (inhibition constant) ranges of (2.71 mM–736.15 μM), binding energy (-4.3 to 5.6 Kcal/mol), ligand efficiency (-0.36 to 0.42 Kcal/mol) and root mean square deviation value of (0.80–2.59 Å). Conclusion: Further pharmacokinetic analysis revealed that thymohydroquinone is BBB and central nervous system (CNS) permeant with high acute toxicity and could be a candidate drug for the treatment of these neurological conditions.

show abstract

“…PD is characterized by tremor, rigidity, postural abnormalities, stooped posture, bradykinesia, akinesia, and festinating gait 3 . The significant pathological change in patients with PD is the loss of melanin-containing dopaminergic neurons in the zona compacta of the substantia nigra 4 . These pigmented neurons have been identified as nigrostriatal dopamine neurons; loss of these neurons results in a decrease of dopamine content in the striatum 5 .…”

Section: Introductionmentioning

confidence: 99%

Preparation, In Vitro characterization and stability studies of ropinirole lipid nanoparticles enriched hydrogel for treatment of neurodegeneration diseases

Samanthula¹,

Alli²,

Gorre³

2021

J. Drug Delivery Ther.

View full text Add to dashboard Cite

Ropinirole (RP), is a selective dopamine agonist that is used alone or with other medications to treat the symptoms of Parkinson’s disease (PD). RP has low bioavailability of only about 50% due to the first-pass metabolism, and it requires frequent dosing during oral administration. The objective of the current research was to develop RP loaded solid lipid nanoparticles (RP-SLNs), nanostructured lipid carriers (RP-NLCs), and their corresponding hydrogels (RP-SLN-C and RP-NLC-C) that might improve efficacy in PD treatment. RP nanoparticles were prepared by homogenization aided probe sonication method and optimized based on particle size, polydispersity index (PDI), zeta potential (ZP), assay, entrapment efficiency, and in vitro release studies. Optimized formulations were converted to hydrogel formulations using Carbopol 934 as a gelling polymer and optimized based on rheological and release characteristics. Optimized formulations were further evaluated using differential scanning calorimetry (DSC), powder X-ray diffractometry (PXRD), scanning electron microscopy (SEM), freeze-drying, and stability study at refrigerated and room temperatures. The optimized RP-SLN formulation showed particle size and entrapment efficiency of 213.5±3.8 nm and 77.9±3.1% compared to 190.6±3.7 nm and 85.7±1.7% for optimized RP-NLC formulation. PXRD supplemented and confirmed DSC results, RP was entrapped in a molecularly dispersed state inside the core of the lipid nanocarrier. Furthermore, RP loaded lipid nanocarriers revealed a spherical shape in SEM images. In vitro release studies demonstrated sustained release profiles for RP from SLNs, NLCs, and their hydrogels over 24 h and were stable over three months at 4ºC and 25ºC storage conditions. Keywords: Parkinson’s disease, Ropinirole, Solid lipid nanoparticles, Nanostructured lipid carriers, Hydrogel.

show abstract

Favorable binding of Quercetin to α-Synuclein as potential target in Parkinson disease: An Insilico approach

Cited by 16 publications

References 0 publications

Computational Studies Applied to Flavonoids against Alzheimer’s and Parkinson’s Diseases

Computational Studies Applied to Flavonoids against Alzheimer’s and Parkinson’s Diseases

In Silico Study of Thymohydroquinone Interaction with blood–brain Barrier Disrupting Proteins

Preparation, In Vitro characterization and stability studies of ropinirole lipid nanoparticles enriched hydrogel for treatment of neurodegeneration diseases

Contact Info

Product

Resources

About