Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules

International Journal of Pharmaceutics

Volumn 418, Issue 2, 2011, Pages 304-317

  Sharp, Thomas R ^a  

^a PFIZER INC   (United States)

Author keywords

AM1; Bond dissociation energy (BDE); Computational stability; DFT (density functional theory); Ezlopitant; PM3; PM5; PM6; Quantum mechanics; Quinuclidines; RM1; SAM1; Semi empirical methods; Sertraline; Trovafloxacin; Varenicline; Ziprasidone

Indexed keywords

CARBON; EZLOPITANT; HYDROGEN; SERTRALINE; TROVAFLOXACIN; VARENICLINE; ZIPRASIDONE;

ACCURACY; ARTICLE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; DRUG OXIDATION; DRUG STRUCTURE; ENERGY TRANSFER; ENTHALPY; HYDROGEN BOND; PRIORITY JOURNAL; QUANTUM MECHANICS; VALIDITY;

COMPUTER SIMULATION; DRUG STABILITY; HOT TEMPERATURE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXIDATION-REDUCTION; PHARMACEUTICAL PREPARATIONS; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS;

EID: 80955178301     PISSN: 03785173     EISSN: 18733476     Source Type: Journal    
DOI: 10.1016/j.ijpharm.2011.04.063     Document Type: Article

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