Immunoinformatics and molecular docking studies reveal a novel Multi-Epitope peptide vaccine against pneumonia infection

Vaccine ◽  
2021 ◽  
Vol 39 (42) ◽  
pp. 6221-6237
Author(s):  
Soumya Ranjan Mahapatra ◽  
Jyotirmayee Dey ◽  
Taranjeet Kaur ◽  
Rajlaxmi Sarangi ◽  
Atul Anand Bajoria ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Peptide Vaccine ◽  
Docking Studies ◽  
Epitope Peptide ◽  
Molecular Docking Studies

Immunoinformatics and molecular docking studies reveal potential epitope-based peptide vaccine against DENV-NS3 protein

2018 ◽  
Vol 459 ◽  
pp. 162-170 ◽  
Author(s):  
Rana Adnan Tahir ◽  
Hao Wu ◽  
Muhammad Ahmad Rizwan ◽  
Tassadaq Hussain Jafar ◽  
Shahzad Saleem ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Peptide Vaccine ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Ns3 Protein

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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