NMR and amber analysis of the neamine pharmacophore for the design of novel aminoglycoside antibiotics

…, TC Stringfellow, U Hornemann, N Noyanalpan

文献索引：Andac, Cenk A.; Stringfellow, Thomas C.; Hornemann, Ulfert; Noyanalpan, Ningur Bioorganic Chemistry, 2011 , vol. 39, # 1 p. 28 - 41

全文：HTML全文

被引用次数: 4

摘要

The dependence of the solution structure of neamine on pH was determined by NMR and AMBER molecular dynamics methods at pD 3.3, pD 6.5, and pD 7.4 in D2O at 25° C. Unlike neamine structures at pD 3.3 and 6.5, which essentially showed only one conformer, slowly exchanging primary, P-state, and secondary, S-state, neamine conformers populated on the NMR time scale at∼ 80% and∼ 20%, respectively, were detected at pD 7.4 with kinetic ...