scholarly journals Molecular Docking Studies of Flavonoids of Noni Fruit (Morinda citrifolia L.) to Peroxisome Proliferator-Activated Receptor-Gamma (PPAR )

2015 ◽  
Author(s):  
Fikry Awaluddin ◽  
Andrianopsyah Mas Jaya Putra ◽  
Supandi Supandi
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Morinda Citrifolia ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Molecular Docking Studies

scholarly journals In silico molecular docking studies of some phytochemicals against peroxisome-proliferator activated receptor gamma (PPAR-γ)

2018 ◽  
Vol 5 (2) ◽  
pp. 001-005
Author(s):  
H. A. Ahmed ◽  
I. Y. Alkali
Keyword(s):  
Molecular Docking ◽  
Insulin Sensitivity ◽  
Binding Affinity ◽  
Docking Studies ◽  
Peroxisome Proliferator ◽  
Autodock Vina ◽  
Peroxisome Proliferator Activated Receptor ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Ppar Γ

Peroxisome Proliferator-Activated Receptor-γ (PPAR-γ) is a ligand-activated transcription factor and a member of the nuclear receptor superfamily that regulate the gene expression of proteins involved in glucose, lipid metabolism, adipocyte proliferation and differentiation and insulin sensitivity. Thiazolidinediones (TZDs) are one important class of synthetic agonists of PPAR-γ. TZDs are antidiabetic agents that target adipose tissue and improve insulin sensitivity, and they are currently being used in the treatment of type 2 diabetes. The study was carried out in order to discover new phytochemicals that have the ability to stimulate the PPAR-γ using molecular docking studies. AutoDock vina was used as molecular-docking tool in order to carry out the docking simulations. Nine phytochemicals namely plumbagin, quercetin, isovitexin, mangiferin, syringin, lupe-20-ene-3-one, purine 2, 6-dione, diosmetin and β sitosterol and pioglitazone a standard drug were docked against PPAR-γ using AutoDock vina and the results were analyzed using binding affinity. The results revealed that the compounds have significant binding affinity towards the PPAR-γ comparable to pioglitazone the standard drug. Based on the findings of this study these phytochemicals can serve as source of antidiabetic drugs via the mechanism of inhibition of PPAR-γ.

scholarly journals Design and synthesis of novel heterocyclic compounds as a PPAR-γ agonist

2020 ◽  
Vol 11 (2) ◽  
pp. 2063-2069
Author(s):  
Zambare Y. B. ◽  
Bhole R. P. ◽  
Chitlange S. S.
Keyword(s):  
Diabetes Mellitus ◽  
Molecular Docking ◽  
Docking Studies ◽  
Binding Energies ◽  
Oral Glucose ◽  
Peroxisome Proliferator ◽  
Peroxisome Proliferator Activated Receptor ◽  
Molecular Docking Studies ◽  
Discovery Studio ◽  
Ppar Γ

The multifarious metabolic syndrome, diabetes mellitus (DM), is a diseaseof concern all over the world and is approximate to affect 400 million individuals by the 2020. Several classes of drugs at the moment are available to lessen hyperglycemia in diabetes mellitus especially in Type-II. These drugs mostly have dangerous side effects and thus incisive for a new class of compounds is necessary to conquer this inconvenience. A series of 6 novel 5-nitrobenzofuran-2yl-carbamides derivatives were synthesized and molecular docking studies were performed on PPAR-γ target using (PDB code-4rfm).The preparation of5-nitro-1-benzofuran-2-carbohydrazide(4) on action with acetic acid, 1, 4-diaxone and sodium nitrite resulted in 5-nitro-1-benzofuran-2-carbonyl azide (5).The related compound (5) on action with substituted aromatic substituted amines undergoes Curtis type of rearrangement to give 5-nitro-N-(sub. carbamoyl)-1-benzofuran-2-carboxamide.The characterization and identification of prepared compounds were identified on the basis of NMR, IR, Mass and elemental analysis. Docking study of targeted compounds were done using software Autodock Tools 1.5.6 and visualisation done by Discovery Studio 3.5 software (Accelrys Inc. San Diego, CA USA). Molecular docking studies, the binding energies are determined to be in the range of –5.90 to –9.80 kcal/mol, with peroxisome proliferator activated receptor γ (PPAR-γ) receptors (PDB ID: 4RFM). The prepared compounds have been studied for their oral glucose tolerance test to distinguish the effect on plasma glucose level.

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

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