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

scholarly journals Evaluation of in vitro antioxidant, anticancer activities and molecular docking studies of Capparis zeylanica Linn. leaves

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Ruturaj A. Warake ◽  
Ravindra J. Jarag ◽  
Rakesh P. Dhavale ◽  
Rekha R. Jarag ◽  
Nikhil S. Lohar
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Leaf Extract ◽  
Docking Studies ◽  
Total Phenolic ◽  
Anticancer Activities ◽  
Her2 Protein ◽  
Molecular Docking Studies ◽  
Phenolic And Flavonoid

Abstract Background Capparis zeylanica Linn. leaf extract was subjected to phytochemical screening for the determination of antioxidant and anticancer activity on (MCF-7) human breast cancer cells. The phytoconstituents previously determined were subjected to molecular docking studies against human epidermal growth factor receptor 2 (HER2) protein as a target receptor to support antioxidant and anticancer activities. Results Powdered plant leaves were extracted by maceration method using ethyl acetate, chloroform, methanol, ethanol and distilled water. Preliminary phytochemical evaluation and total phenolic and flavonoid content of the extract were evaluated using biochemical tests. Total antioxidant capacity of the extract was evaluated using different assays. Anticancer potential of methanolic and ethanolic extracts was studied on human breast cancer cells. Molecular docking studies were performed to evaluate the binding interactions of phytoconstituents on HER2 protein using AutoDock Vina. Phytochemical evaluation confirmed the presence of saponins, flavonoids, tannins, phenols, carbohydrates and proteins. Ethanolic extract showed a maximum total phenolic and flavonoid content in support with antioxidant and anticancer activities. The ethanolic leaf extract showed 66.63% cell growth inhibition against MCF-7 cells. Molecular docking studies revealed the highest binding affinity (− 8.4 Kcal/mol) of α-amyrin followed by quercetin and β-carotene. Glucocapparin, syringic acid, vanillic acid and p-coumaric acid showed almost a similar binding affinity to the amino acid residues of HER2 protein as compared to 5-FU. Conclusion C. zeylanica leaf extract showed the presence of phenolic and flavonoid constituents responsible for antioxidant and in vitro anticancer activities. Molecular docking studies showed the binding affinity of phytoconstituents on targeted HER2 protein.

scholarly journals Molecular Docking Studies of Bioactive Compounds from Solenostemma Argel Leaf Extract as Potential Inhibitor for BCL-2 Antiapoptotic Proteins

2020 ◽  
Vol 5 (9) ◽  
pp. 1207-1215
Author(s):  
Mehad Mustafa Adam Khamiss; Khamiss ◽  
Prakash C. Choudhary
Keyword(s):  
Molecular Docking ◽  
B Cell ◽  
Leaf Extract ◽  
Cell Lymphoma ◽  
B Cell Lymphoma ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Antiapoptotic Proteins ◽  
Fitness Index ◽  
Agonist Property

This article deals with anticancer studies of phytochemicals identified from Solenostemma Argel leaf extract using GC-MS analysis and molecular docking studies. B cell lymphoma-2 (BCL-2) agonists are useful for regulating apoptosis which is essential for several cancers. The aim of the present study is to investigate the BCl-2 agonist property of phytochemicals from the extract of S. Argel using an Insilco approach. The docking on human BCL-2 protein was determined by GOLD 3.0.1 software. It is concluded from the studies that compound suggested by GCMS at RT 17.1 minute is 4,5,7-trihydroxy isoflavone showed best result with highest fitness index

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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