An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part I: 5-deoxyribose nicotinamide N-glycoside

Ab initio molecular orbital computations were carried out on selected fragments of Nicotinamide Adenine Dinucleotide (NAD+) at the RHF/3-21G and RHF/6-31G(d) levels of theory. The focus of this work was on the nicotinamide-ribose moiety. In this model study, the ribose was replaced by 5-deoxyribose. Key points of examination included the rotation of the carboxyamide functionality, rotors between the nicotinamide and ribose rings as well as ring …