Conformational search of antisense nucleotides. Part 2.
In this study is presented the phosphorotioate nucleotide compound (1) possessing an unusual moiety with a chiral P and a Se atoms double bonded. It required a force field parameterization for carrying out standard molecular mechanics calculations. A new set of MMFF parameters was developed and applied for the complete conformational search of the diastereoisomers, using both Monte Carlo and molecular dynamics, with the purpose to validate them by the comparison between calculated structural properties and NMR measurements.
Dipartimento di Scienze Farmacobiologiche, Università di Catanzaro "Magna Graecia", Complesso Ninì Barbieri, Roccelletta di Borgia (CZ) 88021, Italy. alcaro@unicz.it
Stefano
S
Alcaro
Francesco
F
Ortuso
Andrea
A
Gallelli
Danilo
D
Battaglia
Andrea
A
Tafi
Maurizio
M
Botta
D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D016376:Oligonucleotides, Antisense / Q000737:chemistry*; D012643:Selenium / Q000737:chemistry
D016376:Oligonucleotides, Antisense; D012643:Selenium