Theoretical studies of the anti-tumor drug FR900482.
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.
Sapse
Anne-Marie
AM
John Jay College of Criminal Justice, New York, NY, USA. acransg6@aol.com
Rothchild
Robert
R
Jain
Duli C
DC
Hernandez
Gabriel A
GA
D000970:Antineoplastic Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010078:Oxazines / Q000737:chemistry; D010084:Oxidation-Reduction