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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > May  >
In the Laboratory
Computer-Based Conformational Analysis of Acetylcholine and Muscarine Combined with an Overview of the Receptor–Ligand Interaction
Marcelo Tavares de Oliveira, Minéia Alves Santos, and Thais Horta Álvares da Silva
Departamento de Produtos Farmacêuticos, Faculdade de Farmácia da Universidade Federal de Minas Gerais, 31270-901 Minas Gerais, Brazil
Cover
May 2006
Vol. 83 No. 5
p. 780
Abstract
Drug development is among the topics studied in the pharmaceutical chemistry course for pharmacy undergraduates of Universidade Federal de Minas Gerais, Brazil. Computational advances in the last 20 years together with the availability of user-friendly software have promoted the development of simple computer-assisted molecular-modeling experiments for bioactive molecules. The knowledge of the specific stereochemistry of active sites for enzymes and some receptor sites justifies the study of drug conformations capable of interacting with these sites. Only a single conformation from the many possible conformations of a flexible molecule can bind to the receptor site. We report a procedure to perform conformational analysis using the systematic search method and the superimposition of two bioactive molecules, acetylcholine and muscarine. The undergraduate students individually perform the proposed procedure using a personal computer.
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Students handouts, including all technical details, and notes for the instructor are available.
*  Contents JCE2006p0780W.doc (Microsoft Word)
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*  Citation
 Tavares de Oliveira, Marcelo; Alves Santos, Minéia ; Álvares da Silva, Thais Horta. J. Chem. Educ. 2006 83 780.
*  Keywords
 Biochemistry; Bioorganic Chemistry; Computational Chemistry; Computer-Based Learning; Conformational Analysis; Drugs / Pharmaceuticals; Medicinal Chemistry; Molecular Mechanics / Dynamics; Molecular Modeling; Molecular Properties / Structure; Organic Chemistry; Receptors; Second-Year Undergraduate; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 3/16/2006
3/31/2006
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