Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

Journal of Molecular Structure: THEOCHEM

Volumn 463, Issue 3, 1999, Pages 283-303

  Rodriguez A M ^a,b   Giannini, F A ^a   Baldoni, H A ^a,b   Suvire, F D ^a   Zacchino, S ^c   Enriz, R D ^a   Csaszar, P ^b   Csizmadia, I G ^b  

^a UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

^b UNIVERSITY OF TORONTO   (Canada)

^c UNIVERSIDAD NACIONAL DE ROSARIO   (Argentina)

Author keywords

substituted acetophenones; Antifungal activity; Conformational analysis; Keto enol tautomerization; Potential energy surfaces; Semiempirical and ab initio computations

Indexed keywords

ACETOPHENONE DERIVATIVE; AMPHOTERICIN B; ANTIFUNGAL AGENT; KETOCONAZOLE; LIGNAN; NEOLIGNAN;

ANTIFUNGAL ACTIVITY; ARTICLE; DRUG STRUCTURE; ENERGY; GEOMETRY; MINIMUM INHIBITORY CONCENTRATION; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS;

EID: 0343250323     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00572-7     Document Type: Article

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