Year 2017, Volume 13 , Issue 2, Pages 333 - 342 2017-06-30

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

Fehmi Bardak [1]


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.


DFT, Electronic structure, Fukui analysis, Molecular docking, Niacin derivatives
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Subjects Engineering
Journal Section Articles
Authors

Author: Fehmi Bardak

Dates

Publication Date : June 30, 2017

Bibtex @research article { cbayarfbe319815, journal = {Celal Bayar University Journal of Science}, issn = {1305-130X}, eissn = {1305-1385}, address = {}, publisher = {Celal Bayar University}, year = {2017}, volume = {13}, pages = {333 - 342}, doi = {10.18466/cbayarfbe.319815}, title = {Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking}, key = {cite}, author = {Bardak, Fehmi} }
APA Bardak, F . (2017). Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking. Celal Bayar University Journal of Science , 13 (2) , 333-342 . Retrieved from https://dergipark.org.tr/en/pub/cbayarfbe/issue/29779/319815
MLA Bardak, F . "Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking". Celal Bayar University Journal of Science 13 (2017 ): 333-342 <https://dergipark.org.tr/en/pub/cbayarfbe/issue/29779/319815>
Chicago Bardak, F . "Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking". Celal Bayar University Journal of Science 13 (2017 ): 333-342
RIS TY - JOUR T1 - Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking AU - Fehmi Bardak Y1 - 2017 PY - 2017 N1 - DO - T2 - Celal Bayar University Journal of Science JF - Journal JO - JOR SP - 333 EP - 342 VL - 13 IS - 2 SN - 1305-130X-1305-1385 M3 - UR - Y2 - 2017 ER -
EndNote %0 Celal Bayar Üniversitesi Fen Bilimleri Dergisi Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking %A Fehmi Bardak %T Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking %D 2017 %J Celal Bayar University Journal of Science %P 1305-130X-1305-1385 %V 13 %N 2 %R %U
ISNAD Bardak, Fehmi . "Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking". Celal Bayar University Journal of Science 13 / 2 (June 2017): 333-342 .
AMA Bardak F . Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking. Celal Bayar Univ J Sci. 2017; 13(2): 333-342.
Vancouver Bardak F . Investigation of Electronic Structure - Bioactive Nature Relation in Niacin Derivates by DFT Calculations and Molecular Docking. Celal Bayar University Journal of Science. 2017; 13(2): 342-333.