scholarly journals Theoretical QSAR modelling and molecular docking studies of some 4-hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides

Heliyon ◽  
2019 ◽  
Vol 5 (11) ◽  
pp. e02859
Author(s):  
Saidu Tukur ◽  
Gideon Adamu Shallangwa ◽  
Abdulkadir Ibrahim
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibitors ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Qsar Modelling

Exploiting the potential of aryl acetamide derived Zn(ii) complexes in medicinal chemistry: synthesis, structural analysis, assessment of biological profile and molecular docking studies

2016 ◽  
Vol 40 (8) ◽  
pp. 7084-7094 ◽  
Author(s):  
Kishwar Sultana ◽  
Sumera Zaib ◽  
Najm ul Hassan Khan ◽  
Imtiaz Khan ◽  
Khadija Shahid ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Structural Analysis ◽  
Medicinal Chemistry ◽  
Enzyme Inhibitors ◽  
Docking Studies ◽  
Biological Profile ◽  
Molecular Docking Studies

This study reports an unprecedented series of aryl acetamide derived Zn(ii) complexes as frontline enzyme inhibitors as well as anticancer and anti-parasitic agents.

Molecular docking studies on fluoro-substituted chalcones as potential DprE1 enzyme inhibitors

2018 ◽  
Vol 1164 ◽  
pp. 50-56 ◽  
Author(s):  
Gozde Yalcin ◽  
Serdar Burmaoglu ◽  
Ilkay Yildiz ◽  
Oztekin Algul
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibitors ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals QSAR modelling and molecular docking studies for anti-cancer compounds against melanoma cell line SK-MEL-2

Heliyon ◽  
2020 ◽  
Vol 6 (3) ◽  
pp. e03640
Author(s):  
Abdullahi Bello Umar ◽  
Adamu Uzairu ◽  
Gideon Adamu Shallangwa ◽  
Sani Uba
Keyword(s):  
Molecular Docking ◽  
Cell Line ◽  
Melanoma Cell ◽  
Melanoma Cell Line ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Qsar Modelling ◽  
Anti Cancer

scholarly journals Molecular Docking Studies of Enzyme Inhibitors and Cytotoxic Chemical Entities

2018 ◽  
Author(s):  
Sadia Sultan ◽  
Gurmeet Kaur Surindar Singh ◽  
Kamran Ashraf ◽  
Muhammad Ashraf
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibitors ◽  
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.

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