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A molecular orbital study of the chloramphenicol family of drugs: A preliminary report
Author(s) -
Brown Richard E.,
Simas Alfredo M.,
Bruns Roy E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120735
Subject(s) - cndo/2 , chloramphenicol , chemistry , molecular orbital , computational chemistry , molecule , antibiotics , stereochemistry , biochemistry , organic chemistry
CNDO/2 calculations were completed on various cogeners of the chloramphenicol molecule to study the potency of this antibiotic. Several mo indices correlated well with the biological activities. Little effect upon the stabilization of the radical intermediate was found. The substituents apparently alter significantly only the electrostatic interactions with the receptor.