Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective

2018 ◽  
Vol 18 (12) ◽  
pp. 1106-1122 ◽  
Author(s):  
Supratik Kar ◽  
Jerzy Leszczynski
Keyword(s):  
Drug Metabolism ◽  
Computational Modeling ◽  
Recent Advances

Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction

2008 ◽  
Vol 22 (11) ◽  
pp. 843-855 ◽  
Author(s):  
Haiyan Li ◽  
Jin Sun ◽  
Xiaowen Fan ◽  
Xiaofan Sui ◽  
Lan Zhang ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Drug Metabolism ◽  
Recent Advances ◽  
Qsar Models ◽  
Drug Metabolism Prediction

scholarly journals Cytochrome P450 enzymes: understanding the biochemical hieroglyphs

F1000Research ◽  
2015 ◽  
Vol 4 ◽  
pp. 178 ◽  
Author(s):  
John T. Groves
Keyword(s):  
Cytochrome P450 ◽  
Drug Metabolism ◽  
Reactive Intermediates ◽  
Heme Iron ◽  
Cytochrome P450 Enzymes ◽  
Steroid Biosynthesis ◽  
Reaction Cycle ◽  
Cyp Enzymes ◽  
Protein Architecture ◽  
Recent Advances

Cytochrome P450 (CYP) enzymes are the primary proteins of drug metabolism and steroid biosynthesis. These crucial proteins have long been known to harbor a cysteine thiolate bound to the heme iron. Recent advances in the field have illuminated the nature of reactive intermediates in the reaction cycle. Similar intermediates have been observed and characterized in novel heme-thiolate proteins of fungal origin. Insights from these discoveries have begun to solve the riddle of how enzyme biocatalyst design can afford a protein that can transform substrates that are more difficult to oxidize than the surrounding protein architecture.

Mesoscale modelling of environmentally responsive hydrogels: emerging applications

2015 ◽  
Vol 51 (50) ◽  
pp. 10083-10095 ◽  
Author(s):  
Peter D. Yeh ◽  
Alexander Alexeev
Keyword(s):  
Computational Modeling ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Mesoscale Modelling ◽  
Recent Advances ◽  
Environmentally Responsive ◽  
Stimuli Sensitive ◽  
Responsive Hydrogels ◽  
Sensitive Behavior

We review recent advances in mesoscale computational modeling, focusing on dissipative particle dynamics, used to probe stimuli-sensitive behavior of hydrogels.

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