Theoretical study of anthracycline antibiotic analogues--III. Conformational analysis on different 2, 6-dideoxy-2-halo-alpha-l-hexopyranoses by molecular mechanics and semiempirical methods.
Conformational analysis of 2,6-dideoxy-2-halo-alpha-L-hexopyranoses (compounds 1-11) has been performed by molecular mechanics and molecular orbital calculations including solvation effects. The numerical results obtained and those obtained from the electrostatic potential calculation have been used together to interpret theoretically the influence of the introduction of the halogen atom at the C-2 position of the sugar moiety.
el Bergmi
R
R
Instituto de Biotecnología, Campus Fuentenueva, Universidad de Granada, Spain.
Molina Molina
J
J
D000903:Antibiotics, Antineoplastic / Q000737:chemistry* / Q000378:metabolism; D002236:Carbohydrate Conformation; D003198:Computer Simulation; D003837:Deoxy Sugars / Q000737:chemistry* / Q000378:metabolism; D006601:Hexoses / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D011789:Quantum Theory; D012984:Software; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013379:Substrate Specificity
D000903:Antibiotics, Antineoplastic; D003837:Deoxy Sugars; D006601:Hexoses