Molecular Docking Studies of Sesquiterpenoids against Helicobacter pylori Peptide Deformylase

2016 ◽  
Vol 10 (3) ◽  
pp. 1-7 ◽  
Author(s):  
Muhammad Dawood ◽  
Nighat Fatima ◽  
Amara Mumtaz ◽  
Sidra Rehman ◽  
Irum Shazadi ◽  
...  
Keyword(s):  
Helicobacter Pylori ◽  
Molecular Docking ◽  
Docking Studies ◽  
Peptide Deformylase ◽  
Molecular Docking Studies

Molecular docking studies on analogues of quercetin with d-alanine:d-alanine ligase of Helicobacter pylori

2012 ◽  
Vol 22 (5) ◽  
pp. 2139-2150 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Rocktotpal Konwarh ◽  
Bolin Kumar Konwar ◽  
Niranjan Karak
Keyword(s):  
Helicobacter Pylori ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

3D-QSAR and molecular docking studies of hydroxamic acids as peptide deformylase inhibitors

2011 ◽  
Vol 21 (8) ◽  
pp. 1597-1610 ◽  
Author(s):  
Jian Gao ◽  
Yuanhua Cheng ◽  
Wei Cui ◽  
Quan Chen ◽  
Fushi Zhang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Hydroxamic Acids ◽  
Docking Studies ◽  
Peptide Deformylase ◽  
Molecular Docking Studies

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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