title: Theoretical studies of the reduction reaction of the anti-tumor drug FR900482.
abstract: A number of analogs of the anti-tumor drug FR900482 have been investigated with quantum chemical calculations, at the HF/6-31G(d,p) and B3LYP levels from the point of view of their energy, optimum geometry and the energetics of the reduction reaction. It was found that the parent molecule is the most prone to reduction, followed closely by fluorine-containing analogs.
authors.affiliation: John Jay College and Graduate Center, City University of New York, 445 W 59th St, New York, NY 10019, USA. acransg6@aol.com
authors.forename: Anne-Marie
authors.initials: AM
authors.lastname: Sapse
authors.forename: Duli C
authors.initials: DC
authors.lastname: Jain
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D002626:Chemistry, Pharmaceutical / Q000379:methods; D015195:Drug Design; D005461:Fluorine / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D010078:Oxazines / Q000737:chemistry / Q000494:pharmacology; D004364:Pharmaceutical Preparations
chemical_list: D000970:Antineoplastic Agents; D010078:Oxazines; D004364:Pharmaceutical Preparations; C053335:FR 900482; D005461:Fluorine