Title

Determination of nizatidine-guest complexation constants and computer aided molecular design

 

Date of Award

2000

 

Document Type

thesis

 
 

Department

Colby College. Chemistry Dept.

 

Advisor(s)

Shattuck, Thomas W.

 

Abstract

Nizatidine, N-[2-[[[2-[(dimethylamino)methyl]-4-thiazoly]]methy1]thio]ethyl]-N'- methyl- 2-nitro-I,l, ethenediamine, has been investigated for its potential to act as a host to small molecules through hydrogen bonding and pi-pi interactions. In previous work, pyridoxine (vitamin B6) was hypothesized to have a high guest-host binding constant with nizatidine. This was supported through experimental methods involving one and two dimensional NMR spectroscopy, UV-visible spectroscopy, and high performance liquid chromatography. Computer aided molecular design and three dimensional conformationally flexible database searching led to the discovery of other possible guests, including albuterol, which has exhibited even higher binding constants from HPLC.

 

Keywords

Nizatidine, Molecular structure -- Data processing, Intermolecular forces -- Data processing, Computer-aided design

 

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