Multiple QSAR models, pharmacophore pattern and molecular docking analysis for anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime and oxime ether analogues

2018 ◽  
Vol 1157 ◽  
pp. 89-96 ◽  
Author(s):  
Vijay H. Masand ◽  
Nahed N.E. El-Sayed ◽  
Mukesh U. Bambole ◽  
Syed A. Quazi
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Oxime Ether ◽  
Docking Analysis ◽  
Qsar Models ◽  
Molecular Docking Analysis

scholarly journals Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

2021 ◽  
Vol 8 (1) ◽  
pp. 154-161
Author(s):  
Mahankali Sravani ◽  
Akash Kumaran ◽  
Aditi Tulshiram Dhamdhere ◽  
Nachimuthu Senthil Kumar
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Complex Compounds ◽  
Potential Drug ◽  
Drug Molecule ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Almost All ◽  
Molecular Docking Analysis ◽  
Computational Molecular Docking

Various invitro and computational methods were implemented to evaluate the anticancer potential of anthocyanidins, namely cyanidin, malvidin, delphinidin, peonidin, pelargonidin, and petunidin. These anthocyanidins were docked with CDK-2, CDK-6 and IGF-1R kinase proteins. Additionally, known inhibitors (KIs) such as SU9516, Palbociclib, OSI-906 are compared with their respective macromolecules, including, CDK-2, CDK-6 and IGF-1R kinase, in to compare results of the study based on Lipinski rule of 5.  The Auto Dock Tool (Autodock 4) was used for molecular docking, and the docked complex compounds were visualised and interpreted using the Bio via Discovery Studio 2020 client. The Docking results obtained showed a very good inhibitory binding to almost all the selected cancer proteins, and these compounds might be a potential drug molecule.

Design, synthesis, anticancer activity and molecular docking analysis of novel dinitrophenylpyrazole bearing 1,2,3-triazoles

2021 ◽  
pp. 130865
Author(s):  
Kotyada Suryanarayana ◽  
Alice Rinky Robert ◽  
Nagaraju Kerru ◽  
Thangaiyan Pooventhiran ◽  
Renjith Thomas ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Molecular Docking Analysis

scholarly journals Cytotoxicity and molecular docking analysis of racemolactone I, a new sesquiterpene lactone isolated from Inula racemosa

2021 ◽  
Vol 59 (1) ◽  
pp. 943-954
Author(s):  
Perwez Alam ◽  
Rama Tyagi ◽  
Mohammad Abul Farah ◽  
Md. Tabish Rehman ◽  
Afzal Hussain ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Sesquiterpene Lactone ◽  
Docking Analysis ◽  
Inula Racemosa ◽  
Molecular Docking Analysis

scholarly journals Phytochemical profile, enzyme inhibition activity and molecular docking analysis of Feijoa sellowiana O. Berg

2021 ◽  
Vol 36 (1) ◽  
pp. 618-626 ◽  
Author(s):  
Fatema R. Saber ◽  
Rehab M. Ashour ◽  
Ali M. El-Halawany ◽  
Mohamad Fawzi Mahomoodally ◽  
Gunes Ak ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Enzyme Inhibition ◽  
Inhibition Activity ◽  
Docking Analysis ◽  
Phytochemical Profile ◽  
Molecular Docking Analysis
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