title: Theoretical studies of the anti-tumor drug FR900482.
abstract: Hartree-Fock and density functional theory (B3LYP) calculations were applied to the study of the anti-tumor drug FR900482 and some of its analogs. Optimum geometries were obtained and it was found that the most stable conformations feature the N-H bond of the aziridine ring nitrogen "down" and the oxygen bridge and aziridine nitrogen "up". It was also found that the analog containing NH(2) (in place of the -CHO of the natural product) is the most prone to oxidation.
authors.affiliation: John Jay College of Criminal Justice, New York, NY, USA. acransg6@aol.com
authors.forename: Anne-Marie
authors.initials: AM
authors.lastname: Sapse
authors.forename: Robert
authors.initials: R
authors.lastname: Rothchild
authors.forename: Duli C
authors.initials: DC
authors.lastname: Jain
authors.forename: Gabriel A
authors.initials: GA
authors.lastname: Hernandez
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010078:Oxazines / Q000737:chemistry; D010084:Oxidation-Reduction