Studies on esterification and sulfonation of riboflavin via semi-empirical methods.
The article presents extended computer investigations of various sulfate derivatives of riboflavin. A number of physicochemical parameters such as total energy, binding energy and formation heat were calculated via semi-empirical methods AM1 and PM3 for the different derivatives of riboflavin. Their analysis made it possible to determine the sequence of formation of sulfate derivatives--esterification is the easiest at hydroxyl groups at the farthest positions from the ring. This methodology may be used to study biologically active compounds.
Department of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 1 Muszyńskiego St., 90-151 Łódź, Poland. wojciech.pajak@umed.lodz.pl
Wojciech
W
Pajak
Elzbieta
E
Brzezińska
Cecylia
C
Mielczarek
D003198:Computer Simulation; D004951:Esterification; D004952:Esters / Q000138:chemical synthesis*; D008956:Models, Chemical; D015394:Molecular Structure; D012256:Riboflavin / Q000031:analogs & derivatives / Q000138:chemical synthesis*; D013463:Sulfuric Acid Esters / Q000138:chemical synthesis*; D014803:Vitamin B Complex / Q000138:chemical synthesis*
D004952:Esters; D013463:Sulfuric Acid Esters; D014803:Vitamin B Complex; D012256:Riboflavin