Squaraine dyes as serum albumins probes: synthesis, photophysical experiments and molecular docking studies

2021 ◽  
pp. 105221
Author(s):  
Vanessa S. D. Gomes ◽  
Renato E. F. Boto ◽  
Paulo Almeida ◽  
Paulo J. G. Coutinho ◽  
Mário Rui Pereira ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Serum Albumins ◽  
Molecular Docking Studies ◽  
Squaraine Dyes

Interaction of coumarin triazole analogs to serum albumins: Spectroscopic analysis and molecular docking studies

2020 ◽  
Vol 33 (6) ◽  
Author(s):  
Kumkum Sharma ◽  
Priyanka Yadav ◽  
Bhawana Sharma ◽  
Meenakshi Pandey ◽  
Satish K. Awasthi
Keyword(s):  
Molecular Docking ◽  
Spectroscopic Analysis ◽  
Docking Studies ◽  
Serum Albumins ◽  
Molecular Docking Studies

Exploring the interactions of a Tb(III)–quercetin complex with serum albumins (HSA and BSA): spectroscopic and molecular docking studies

Luminescence ◽  
2019 ◽  
Vol 35 (4) ◽  
pp. 512-524 ◽  
Author(s):  
Masoomeh Shaghaghi ◽  
Samaneh Rashtbari ◽  
Samira Vejdani ◽  
Gholamreza Dehghan ◽  
Abolghasem Jouyban ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Serum Albumins ◽  
Molecular Docking Studies

Interaction of serum albumins with fluorescent ligand 4-azido coumarin: spectroscopic analysis and molecular docking studies

2017 ◽  
Vol 41 (24) ◽  
pp. 15392-15404 ◽  
Author(s):  
Sandip Paul ◽  
Nasim Sepay ◽  
Shrabana Sarkar ◽  
Pritam Roy ◽  
Swagata Dasgupta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Spectroscopic Analysis ◽  
Docking Studies ◽  
Serum Albumins ◽  
Biomolecular Systems ◽  
Molecular Docking Studies ◽  
Fluorescent Ligand

The investigation of the binding of 4-AC to biomolecular systems using photophysical techniques and 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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