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Chemistry faculty and students publish in Tetrahedron Letters

Tetrahedron Letters is a weekly international journal for rapid publication of full original research papers in the field of organic chemistry.

Posted in: Chemistry, Research News

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Students (Sreedhar Reddy Tummalapalli, Rohit Bhat, Craig Waitt) and faculty (Henk Eshuis, David P. Rotella) published an article in volume 58 issue 43 of the Tetrahedron Letters. The article is titled Synthesis and computational analysis of conformationally restricted [3.2.2]- and [3.2.1]-3-azabicyclic diamines.


Conformational restriction is a useful approach for ligand design in organic and medicinal chemistry. This manuscript reports the facile synthesis and in silico conformational analysis of two new diastereomeric [3.2.2]-3-azabicyclic, two new [3.2.1]-3-aza-8-oxy-bicyclic and one new [3.2.1]-3-azabicyclic diamine scaffolds. A conformational analysis of these structures along with calculation of carbon–carbon/carbon– nitrogen bond angles was carried out and compared to those in the flexible 1,3-diaminopropane template upon which they were based. It is of particular importance that these scaffolds have bond lengths and angles that can overlap with low energy conformers of the flexible diamine. Such information is useful for ligand design in organic chemistry and for development of structure activity relationships and in silico screening in medicinal chemistry. 

Read the full article as a PDF through the link on the right. 

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