Structural elucidation of 4′-epiadriamycin by nuclear magnetic resonance spectroscopy and comparison with adriamycin and daunomycin using quantum mechanical and restrained molecular dynamics approach

Archives of Biochemistry and Biophysics

Volumn 474, Issue 1, 2008, Pages 48-64

  Barthwal, Ritu ^a   Agrawal, Prashansa ^a   Tripathi, A N ^a   Sharma, Uma ^b   Jagannathan, N R ^b   Govil, Girjesh ^c  

^a INDIAN INSTITUTE OF TECHNOLOGY ROORKEE   (India)

^b ALL INDIA INSTITUTE OF MEDICAL SCIENCES   (India)

^c TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

Author keywords

4 Epiadriamycin; 1H and 13C 2D NMR; Adriamycin; Daunomycin; Density functional theory (DFT) calculations; Gauge Invariant Atomic Orbital (GIAO) method; Molecular basis of drug action; Restrained molecular dynamics

Indexed keywords

DAUNORUBICIN; DOXORUBICIN; EPIRUBICIN; PROTON;

ANTINEOPLASTIC ACTIVITY; ARTICLE; BIOLOGICAL ACTIVITY; CARBON NUCLEAR MAGNETIC RESONANCE; CONFORMATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DRUG STRUCTURE; MOLECULAR DYNAMICS; NUCLEAR OVERHAUSER EFFECT; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION;

DAUNORUBICIN; DOXORUBICIN; EPIRUBICIN; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 43949098579     PISSN: 00039861     EISSN: 10960384     Source Type: Journal    
DOI: 10.1016/j.abb.2008.02.039     Document Type: Article

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