scholarly journals MOLECULAR DOCKING STUDIES OF COX INHIBITORS ON WILD-TYPE RAS

2021 ◽  
Author(s):  
Dilan KONYAR ◽  
Hayati OKUR ◽  
Zehra ARSLAN
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Wild Type ◽  
Molecular Docking Studies ◽  
Cox Inhibitors

scholarly journals Molecular Docking Studies of Marine Diterpenes as Inhibitors of Wild-Type and Mutants HIV-1 Reverse Transcriptase

Marine Drugs ◽  
2013 ◽  
Vol 11 (11) ◽  
pp. 4127-4143 ◽  
Author(s):  
Leonardo Miceli ◽  
Valéria Teixeira ◽  
Helena Castro ◽  
Carlos Rodrigues ◽  
Juliana Mello ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Docking Studies ◽  
Wild Type ◽  
Molecular Docking Studies ◽  
Hiv 1

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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