Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking
Abstract
Nicotinic acid (Niacin), also known as vitamin B3, is an organic compound primarily used in treatment of high cholesterol along with many other pharmaceutical features. Cholesterol is transferred in blood plasma via lipoproteins that can exist in various types. Therefore, investigation of interactions between niacin and these proteins is vital. Thus, this study focuses on exploration of electronic structure of niacin and its derivatives, namely nicotinic acid N-oxide, 2-chloro, 6-chloro, 2-bromo-, and 6-bromonicotinic acid, and their molecular docking characteristics with lipoproteins. Electronic structure features were calculated at DFT-B3LYP/6-311(d, p) level of theory. Molecular docking properties were determined by the scoring technique based on chemical potential and total energy based calculations. Dependence of binding affinities in docking on halogen, position of halogen in substitution, and oxygen at the nitrous group was investigated. The relations among the electronic structures, spectroscopic features, and docking characteristics were obtained. Moreover, reactive sites causing binding affinities in niacin derivatives were investigated by Fukui analysis