Chiral 2‐phenyl‐3‐hydroxypropyl esters as PKC‐alpha modulators: HPLC enantioseparation, NMR absolute configuration assignment, and molecular docking studies

Chirality ◽  
2021 ◽  
Author(s):  
Pasquale Linciano ◽  
Rita Nasti ◽  
Roberta Listro ◽  
Marialaura Amadio ◽  
Alessia Pascale ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Absolute Configuration ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Configuration Assignment ◽  
Pkc Alpha

Synthesis and Molecular Docking Studies of [Co (C11H12N4O2S)2 (C5H5N)2] H2O

2014 ◽  
Vol 03 (10) ◽  
pp. 16764-16769
Author(s):  
URMILA PATEL ◽  
SANJAY TAILOR ◽  
RAHUL DUBEY ◽  
KINJAL PATEL
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Biological Activity and Molecular Docking Studies of Sulfasalazine

2014 ◽  
Vol 03 (10) ◽  
pp. 16759-16763
Author(s):  
URMILA PATEL ◽  
SANJAY TAILOR ◽  
RAHUL DUBEY, ◽  
KINJAL PATEL
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
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.

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

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies
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