In Silico Prediction of Mechanism of Action for Cancer Therapeutics

2013 ◽  
Vol 32 (8) ◽  
pp. 735-741
Author(s):  
E. A. Whitebay ◽  
K. A. M. Gasem ◽  
B. J. Neely ◽  
J. D. Ramsey
Keyword(s):  
Mechanism Of Action ◽  
In Silico ◽  
Cancer Therapeutics ◽  
In Silico Prediction

scholarly journals Anti-Parkinson Drug Biperiden Inhibits Enzyme Acetylcholinesterase

2017 ◽  
Vol 2017 ◽  
pp. 1-5 ◽  
Author(s):  
Adam Kostelnik ◽  
Alexander Cegan ◽  
Miroslav Pohanka
Keyword(s):  
Acetic Acid ◽  
Protein Structure ◽  
Binding Energy ◽  
Mechanism Of Action ◽  
In Silico ◽  
In Silico Prediction ◽  
Disease Treatment ◽  
Weak Inhibitor ◽  
Lead Structure ◽  
Experimental Findings

Biperiden is a drug used in Parkinson disease treatment and it serves also as an antiseizures compound in organophosphates poisoning. It acts as antagonist of muscarinic receptor activated by acetylcholine while the enzyme acetylcholinesterase (AChE) cleaves acetylcholine in synaptic junction into choline and acetic acid. This enzyme is inhibited by various compounds; however there has not been proposed evidence about interaction with biperiden molecule. We investigated this interaction using standard Ellman’s assay and experimental findings were critically completed with an in silico prediction by SwissDock docking software. Uncompetitive mechanism of action was revealed from Dixon plot and inhibition constant (Ki) was calculated to be 1.11 mmol/l. The lowest predicted binding energy was −7.84 kcal/mol corresponding to H-bond between biperiden molecule and Tyr 341 residuum in protein structure of AChE. This interaction seems to be further stabilized by π-π interaction with Tyr 72, Trp 286, and Tyr 341. In conclusion, biperiden appears as a very weak inhibitor but it can serve as a lead structure in a pharmacological research.

scholarly journals In silico prediction of chemical mechanism of action via an improved network-based inference method

2016 ◽  
Vol 173 (23) ◽  
pp. 3372-3385 ◽  
Author(s):  
Zengrui Wu ◽  
Weiqiang Lu ◽  
Dang Wu ◽  
Anqi Luo ◽  
Hanping Bian ◽  
...  
Keyword(s):  
Mechanism Of Action ◽  
In Silico ◽  
Chemical Mechanism ◽  
In Silico Prediction ◽  
Inference Method

Speciation of cultivated temperate and tropical Pleurotus species –an in silico prediction using conserved sequences

2019 ◽  
Vol 28 (1) ◽  
Author(s):  
Anupam Barh ◽  
V P Sharma ◽  
Shwet Kamal ◽  
Mahantesh Shirur ◽  
Sudheer Kumar Annepu ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Prediction ◽  
Conserved Sequences ◽  
Pleurotus Species

In silico prediction of influenza vaccine effectiveness by sequence analysis

Vaccine ◽  
2021 ◽  
Vol 39 (7) ◽  
pp. 1030-1034
Author(s):  
Lirong Cao ◽  
Jingzhi Lou ◽  
Shi Zhao ◽  
Renee W.Y. Chan ◽  
Martin Chan ◽  
...  
Keyword(s):  
Sequence Analysis ◽  
Influenza Vaccine ◽  
In Silico ◽  
Vaccine Effectiveness ◽  
In Silico Prediction

scholarly journals In silico prediction of a highly immunogenic and conserved epitope against Zika Virus

2021 ◽  
pp. 100613
Author(s):  
Debasish Paul ◽  
Imdadul Haque Sharif ◽  
Abu Sayem ◽  
Hossain Ahmed ◽  
Abu Saleh ◽  
...  
Keyword(s):  
Zika Virus ◽  
In Silico ◽  
In Silico Prediction ◽  
Conserved Epitope
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