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 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.

Identification of novel pyrazole–rhodanine hybrid scaffolds as potent inhibitors of aldose reductase: design, synthesis, biological evaluation and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77688-77700 ◽  
Author(s):  
Hina Andleeb ◽  
Yildiz Tehseen ◽  
Syed Jawad Ali Shah ◽  
Imtiaz Khan ◽  
Jamshed Iqbal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aldose Reductase ◽  
Inhibitory Effect ◽  
Biological Evaluation ◽  
Aldehyde Reductase ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Hybrid Scaffolds ◽  
Molecular Docking Analysis

A series of novel pyrazole–rhodanine derivatives was designed, synthesized, and biologically evaluated for their potential inhibitory effect on both aldehyde reductase (ALR1) and aldose reductase (ALR2).

Design, synthesis and molecular docking analysis of some novel 7-[(quinolin-6-yl)methyl] purines as potential c-Met inhibitors

2015 ◽  
Vol 24 (8) ◽  
pp. 3327-3333 ◽  
Author(s):  
Lianbao Ye ◽  
Jie Wu ◽  
Jiebo Yang ◽  
Weiqiang Chen ◽  
Yan Luo ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Molecular Docking Analysis

scholarly journals Tetrahydroquinolinone derivatives as potent P-glycoprotein inhibitors: design, synthesis, biological evaluation and molecular docking analysis

MedChemComm ◽  
2017 ◽  
Vol 8 (10) ◽  
pp. 1919-1933 ◽  
Author(s):  
S. Ranjbar ◽  
O. Firuzi ◽  
N. Edraki ◽  
O. Shahraki ◽  
L. Saso ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Phenyl Ring ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Docking Analysis ◽  
P Glycoprotein ◽  
Glycoprotein Inhibitors ◽  
Molecular Docking Analysis

Tetrahydroquinolinones bearing a phenyl ring with electron-withdrawing substitution showed remarkable P-glycoprotein inhibitory activity and significantly increased rhodamine accumulation in MES-SA/DX5 cells.

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