Tetracycline and its analogues as inhibitors of amyloid fibrils: Searching for a geometrical pharmacophore by theoretical investigation of their conformational behavior in aqueous solution

Journal of Molecular Modeling

Volumn 11, Issue 1, 2005, Pages 17-25

  Cosentino, Ugo ^a   Varí, M Rosaria ^a   Saracino, A A Gloria ^a   Pitea, Demetrio ^a   Moro, Giorgio ^a   Salmona, Mario ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

Anti amyloidogenic activity; Conformational analysis; Continuum solvation models; Geometrical pharmacophore; Tetracycline derivatives

Indexed keywords

4 EPICHLORTETRACYCLINE; 4 EPIOXYTETRACYCLINE; AMPHOLYTE; ANHYDROCHLORTETRACYCLINE; ANHYDROEPITETRACYCLINE; ANHYDROTETRACYCLINE; ANION; CHLORTETRACYCLINE; DEMECLOCYCLINE; DOXYCYCLINE; EPITETRACYCLINE; HYDROGEN; MECLOCYCLINE; METACYCLINE; MINOCYCLINE; NAPHTHACENE DERIVATIVE; OXYTETRACYCLINE; PRION PROTEIN; PROTEIN INHIBITOR; ROLITETRACYCLINE; TETRACYCLINE; TETRACYCLINE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; CONFORMATIONAL TRANSITION; DRUG ACTIVITY; DRUG CONFORMATION; DRUG DESIGN; DRUG STRUCTURE; GEOMETRY; HYDROGEN BOND; MOLECULAR MECHANICS; PHARMACOPHORE; PRION DISEASE; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

AMYLOID; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLUTIONS; TETRACYCLINE; TETRACYCLINES;

EID: 14844329846     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-004-0213-x     Document Type: Article

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