scholarly journals Molecular Docking Studies of Glycyrrhizic Acid (GA), Glycyrrhetic Acid (GE) and Glabridin (GLA) with Estrogen Receptors (ERs)

2017 ◽  
Vol 14 (1) ◽  
pp. 01-11 ◽  
Author(s):  
J. Ling ◽  
D. L. Oh ◽  
A. Y. Y. Chia
Keyword(s):  
Molecular Docking ◽  
Estrogen Receptors ◽  
Glycyrrhizic Acid ◽  
Docking Studies ◽  
Glycyrrhetic Acid ◽  
Molecular Docking Studies

scholarly journals Estrogenic Effect of Scoparia dulcis (Linn) Extract in Mice Uterus and In Silico Molecular Docking Studies of Certain Compounds with Human Estrogen Receptors

2020 ◽  
Author(s):  
Khamhee Wangsa ◽  
Indira Sarma ◽  
Purbajyoti Saikia ◽  
Dhanabalan Ananthakrishnan ◽  
Hirendra Nath Sarma ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Estrogen Receptors ◽  
Binding Affinity ◽  
In Silico ◽  
Md Simulations ◽  
Docking Studies ◽  
Female Reproduction ◽  
Molecular Docking Studies ◽  
Scoparia Dulcis ◽  
In Silico Molecular Docking

Background: Scoparia dulcis Linn. is reported to be used by women of Assam and Arunachal Pradesh in northeast India for treating menstrual disorders. Scoparia dulcis contains compounds that bind with estrogen receptors (ERα and ERβ) evidenced by increased PCNA in endometrial epithelium. Methods: Crude extract was orally administered at the dose of 500 mg/kg body weight/day to the female mice (60–70 days old) in five different groups. Each group containing six females included: (I) cyclic control, (II) cyclic extract treated, (III) Ovariectomized (OVX)-vehicle treated (Control), (IV) OVX-E2 treated (V) OVX- extract treated. Extract was administered for eight days to the cyclic groups and three days to the OVX groups. PCNA was detected immunohistochemically in uterine tiss ues and signals were analyzed by Image J software (NIH, USA). Compounds were separated by GC-MS and identified using NIST. In silico molecular docking studies was performed with human estrogen receptors (ERα and ERβ). Molecular dynamics (MD) simulations of the best interacting compound was done using gromacs. Results: The results showed cell proliferation in the uterine endometrium evidenced by PCNA. Two phytocompounds, Octadecanoic acid and methyl stearate showed binding affinity with ERα and ERβ. Conclusion: Scoparia dulcis contains compounds having binding affinity with ERα and ERβ. The present study is the first report on compounds from Scoparia dulcis showing binding affinity with human estrogen receptors which may have biological effect on female reproduction.

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.

GC-MS and Molecular Docking Studies of Tecoma Stans Methanolic Leaf Extract As Potent Anti-Alzheimer’s

2020 ◽  
Author(s):  
Dr. Ganga Raju M ◽  
gouthami kasha ◽  
Srivani Mandaloju ◽  
Dr. Suvarchala Reddy NVL
Keyword(s):  
Molecular Docking ◽  
Leaf Extract ◽  
Docking Studies ◽  
Molecular Docking Studies
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