Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking

Year 2017, Volume: 13 Issue: 2, 333 - 342, 30.06.2017

Fehmi Bardak

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.

Keywords

DFT, Electronic structure, Fukui analysis, Molecular docking, Niacin derivatives

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