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Conformational and quantum chemical studies on prostaglandins
Author(s) -
Kothekar V.
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.560220726
Subject(s) - cndo/2 , chemistry , quantum chemical , affinities , binding affinities , stereochemistry , prostaglandin , computational chemistry , group (periodic table) , ion , molecule , receptor , biochemistry , organic chemistry
The conformational flexibilities of six forms of prostaglandins (PG): PGF 2α , PGE 1 , PGE 2 , PGA 1 , PGB 1 and 15‐ s ‐methyl PGF 2α , are compared on the basis of empirical potential energy functions. Relative affinities, charge transfer, and optimum binding positions for three cations Na + , Mg 2+ , and Ca 2+ to the carboxylic group of PGE 2 are studied with supramolecular approach by the CNDO /2 method. The results are discussed in light of the specificity of the molecular action of PGs and the essentiality of Ca 2+ ions for their abortificient action.
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