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Relating coumarin molecular structure to biological and chemical properties
Author(s) -
Hefter Emily,
Caruso Francesco,
Rossi Miriam
Publication year - 2012
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.26.1_supplement.612.5
Subject(s) - coumarin , chemistry , biological activity , fluorescence , spectral properties , combinatorial chemistry , chemical structure , function (biology) , organic chemistry , computational chemistry , biochemistry , in vitro , biology , physics , quantum mechanics , evolutionary biology
Coumarins are plant derived compounds that display a range of biological properties, e.g. Warfarin, as well as interesting fluorescent properties. Natural substituents on the coumarin phenyl rings can be replaced with moieties that increase the desired biological function. Here we investigate the crystal structures of several coumarin compounds and attempt to relate specific functional groups to the observed biological or physical properties displayed. The crystal structures of the compounds are first compared to spectral data to attempt to correlate key substituents to observed fluorescent activity. Using this relationship between structure and function, coumarins can potentially be employed in various detection and analytical techniques. Using protein modeling software, coumarin compounds are examined as inhibitors at the active site of critical proteins involved in the HIV life cycle. The goal is to correlate certain functional groups present on the coumarin compounds to the observed biological properties with the idea of increasing the effects of coumarin compounds on the desired targets by altering moieties present on coumarin derivatives.