In silico modeling revealed new insights into the mechanism of action of enzyme 2'-5'-oligoadenylate synthetase in cattle

2021 ◽  
pp. 1-14
Author(s):  
Vivek Junghare ◽  
Rani Alex ◽  
Apoorva Baidya ◽  
Manish Paul ◽  
Rafeeque R. Alyethodi ◽  
...  
Keyword(s):  
Mechanism Of Action ◽  
In Silico ◽  
Oligoadenylate Synthetase ◽  
In Silico Modeling

Antiplasmodial Biodereplication Based on Highly Efficient Methods

2020 ◽  
Author(s):  
Pedro Vásquez-Ocmín ◽  
Jean-François Gallard ◽  
Anne-Cécile Van Baelen ◽  
Karine Leblanc ◽  
Sandrine Cojean ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Data Mining ◽  
Molecular Docking ◽  
Mechanism Of Action ◽  
In Silico ◽  
Binding Assay ◽  
Antimalarial Drugs ◽  
Heme Binding ◽  
Molecular Networking ◽  
In Silico Modeling

We propose a biodereplication method using mass spectrometry and combining the classical dereplication approach with the predominant mechanism of action of antimalarial drugs. The method encompasses a biomimetic heme binding assay (heme adducts detection by MS), molecular networking for quick data mining, CPC for extract fractionation and compounds isolation and in silico modeling of heme adducts by molecular docking.

Antiplasmodial Biodereplication Based on Highly Efficient Methods

2020 ◽  
Author(s):  
Pedro Vásquez-Ocmín ◽  
Jean-François Gallard ◽  
Anne-Cécile Van Baelen ◽  
Karine Leblanc ◽  
Sandrine Cojean ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Data Mining ◽  
Molecular Docking ◽  
Mechanism Of Action ◽  
In Silico ◽  
Binding Assay ◽  
Antimalarial Drugs ◽  
Heme Binding ◽  
Molecular Networking ◽  
In Silico Modeling

We propose a biodereplication method using mass spectrometry and combining the classical dereplication approach with the predominant mechanism of action of antimalarial drugs. The method encompasses a biomimetic heme binding assay (heme adducts detection by MS), molecular networking for quick data mining, CPC for extract fractionation and compounds isolation and in silico modeling of heme adducts by molecular docking.

In Silico Modeling as a Tool to Predict and Characterize Plant Toxicity

2020 ◽  
pp. 367-378
Author(s):  
Charles Oluwaseun Adetunji ◽  
William Peter Mitembo ◽  
Chukwuebuka Egbuna ◽  
G.M. Narasimha Rao
Keyword(s):  
In Silico ◽  
Plant Toxicity ◽  
In Silico Modeling

scholarly journals In silico modeling gas molecules transfer through the biomembrane by kinks-solitons

2021 ◽  
Author(s):  
P. V. Mokrushnikov ◽  
E. V. Lezhnev ◽  
V. Ya. Rudyak
Keyword(s):  
In Silico ◽  
In Silico Modeling ◽  
Gas Molecules
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