Theoretical studies of the reduction reaction of the anti-tumor drug FR900482.
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.
Sapse
Anne-Marie
AM
John Jay College and Graduate Center, City University of New York, 445 W 59th St, New York, NY 10019, USA. acransg6@aol.com
Jain
Duli C
DC
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
D000970:Antineoplastic Agents; D010078:Oxazines; D004364:Pharmaceutical Preparations; C053335:FR 900482; D005461:Fluorine