Molecular Interaction Fields for Predicting the Sites and Products of Metabolism

2014 ◽  
pp. 221-242
Author(s):  
Fabio Broccatelli ◽  
Nathan Brown
Keyword(s):  
Molecular Interaction ◽  
Molecular Interaction Fields

A Cu2+ Probe over Nizatidine and Ranitidine, or In Silico Vs. Experimentally Obtained Complexation of Drugs

2007 ◽  
Vol 555 ◽  
pp. 435-439
Author(s):  
B.J. Drakulić ◽  
S.P. Sovilj
Keyword(s):  
Experimental Data ◽  
Nitro Group ◽  
Molecular Interaction ◽  
In Silico ◽  
Heterocyclic Ring ◽  
Imino Nitrogen ◽  
In Silico Model ◽  
Molecular Interaction Fields ◽  
3D Geometry

In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion. The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.

scholarly journals Quantum-mechanics-based molecular interaction fields for 3D-QSAR

2014 ◽  
Vol 6 (S1) ◽  
Author(s):  
Ahmed ElKerdawy ◽  
Stefan Güssregen ◽  
Hans Matter ◽  
Matthias Hennemann ◽  
Timothy Clark
Keyword(s):  
Quantum Mechanics ◽  
Molecular Interaction ◽  
3D Qsar ◽  
Molecular Interaction Fields

FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

2010 ◽  
Vol 50 (8) ◽  
pp. 1442-1450 ◽  
Author(s):  
Simon Cross ◽  
Massimo Baroni ◽  
Emanuele Carosati ◽  
Paolo Benedetti ◽  
Sergio Clementi
Keyword(s):  
Virtual Screening ◽  
Molecular Interaction ◽  
Data Set ◽  
Molecular Interaction Fields

General Aspects of Molecular Interaction Fields in Drug Design

2012 ◽  
pp. 70-78
Author(s):  
Vinicius Barreto da Silva ◽  
Jonathan Resende de Almeida ◽  
Carlos Henrique Tomich de Paula da Silva
Keyword(s):  
Drug Design ◽  
Molecular Interaction ◽  
Molecular Interaction Fields ◽  
General Aspects

Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA

2004 ◽  
Vol 22 (6) ◽  
pp. 487-497 ◽  
Author(s):  
Robert D Clark ◽  
Philippa R.N Wolohan ◽  
Edward E Hodgkin ◽  
James H Kelly ◽  
Norman L Sussman
Keyword(s):  
Molecular Interaction ◽  
Molecular Interaction Fields

scholarly journals Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields

2015 ◽  
Vol 1848 (7) ◽  
pp. 1462-1471 ◽  
Author(s):  
Giuseppe Felice Mangiatordi ◽  
Domenico Alberga ◽  
Lydia Siragusa ◽  
Laura Goracci ◽  
Gianluca Lattanzi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Interaction ◽  
Antibody Binding ◽  
Igg Antibody ◽  
Molecular Interaction Fields
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