Using Free Computational Resources To Illustrate the Drug Design Process in an Undergraduate Medicinal Chemistry Course

2015 ◽  
Vol 92 (5) ◽  
pp. 827-835 ◽  
Author(s):  
Ricardo P. Rodrigues ◽  
Saulo F. Andrade ◽  
Susimaire P. Mantoani ◽  
Vera L. Eifler-Lima ◽  
Vinicius B. Silva ◽  
...  
Keyword(s):  
Drug Design ◽  
Design Process ◽  
Medicinal Chemistry ◽  
Computational Resources

Physics and Its Interfaces with Medicinal Chemistry and Drug Design

2013 ◽  
Vol 43 (4) ◽  
pp. 268-280 ◽  
Author(s):  
Ricardo N. Santos ◽  
Adriano D. Andricopulo
Keyword(s):  
Drug Design ◽  
Medicinal Chemistry

Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes

2011 ◽  
Vol 28 (5) ◽  
pp. 787-796 ◽  
Author(s):  
Evandro P. Semighini ◽  
Jonathan A. Resende ◽  
Peterson de Andrade ◽  
Pedro A. B. Morais ◽  
Ivone Carvalho ◽  
...  
Keyword(s):  
Drug Design ◽  
Medicinal Chemistry ◽  
Computer Aided Drug Design ◽  
Computer Aided

Recent Insights on the Medicinal Chemistry of Metal-Based Compounds: Hints for the Successful Drug Design

2010 ◽  
Vol 17 (31) ◽  
pp. 3739-3750 ◽  
Author(s):  
M. Z. Hernandes ◽  
F. J.de S. Pontes ◽  
L. C.D. Coelho ◽  
D. R.M. Moreira ◽  
V. R.A. Pereira ◽  
...  
Keyword(s):  
Drug Design ◽  
Medicinal Chemistry

Polypharmacology – a challenge for current drug design approaches

2019 ◽  
Vol 6 (3) ◽  
pp. 19-23
Author(s):  
Sabina Podlewska ◽  
Rafał Kurczab
Keyword(s):  
Molecular Modeling ◽  
Side Effects ◽  
Drug Design ◽  
G Protein ◽  
Design Process ◽  
Serotonin Receptors ◽  
G Protein Coupled Receptors ◽  
Activity Profile ◽  
Activity Groups ◽  
G Protein Coupled

Drug design process faces many challenges, and the most important ones are connected with side effects. Finding compounds that possess affinity towards target of interest is relatively simple; however, an approach one disease-one target is now making space for the search of polypharmacological ligands, where activity towards several proteins is considered at one time. Such proteins are not always the target ones, but very often such panels include also anti-targets, interaction with which is not desired, due to the side effects that may occur upon such contact. In the study, we examined ligands of four G protein-coupled receptors, forming antipsychotic profile: dopamine receptor D2, serotonin receptors 5-HT2A, 5-HT2C (anti-target), and 5-HT6. Number of ligands belonging to particular activity groups, as well as the selected compound structures are examined in detail. Also compound similarity between sets of different activity groups is analysed, giving a picture of difficulty of constructing molecular modeling methodologies that can help in the search of compounds with desired activity profile.

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