Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives

Newly designed nicotinamide derivatives were synthesized and characterized using spectral techniques (IR, 1 H-NMR, 13 C-NMR, and MS). Moreover, these compounds are investigated computationally. B3LYP/6–31 + G(d,p) level is selected as the calculation level in this study. Experimental and calculated...

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Veröffentlicht in:	Structural chemistry 2022-08, Vol.33 (4), p.1189-1197
Hauptverfasser:	Kafa, Ayşe Hümeyra Taşkın, Tüzün, Gamze, Güney, Elif, Aslan, Rukiye, Sayın, Koray, Tüzün, Burak, Ataseven, Hilmi
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Computer Applications in Chemistry Mathematical analysis Methicillin Molecular docking Molecular orbitals Niacinamide Nicotinamide NMR Nuclear magnetic resonance Original Research Physical Chemistry Spectral methods Synthesis Theoretical and Computational Chemistry
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Beschreibung
Zusammenfassung:	Newly designed nicotinamide derivatives were synthesized and characterized using spectral techniques (IR, 1 H-NMR, 13 C-NMR, and MS). Moreover, these compounds are investigated computationally. B3LYP/6–31 + G(d,p) level is selected as the calculation level in this study. Experimental and calculated IR spectrum were compared to each other. Electronic properties of synthesized compounds are examined using HOMO/LUMO contour plot and MEP maps. Antibacterial activity and antibiofilm properties are investigated experimentally. Additionally, antibacterial properties of studied compounds are investigated by molecular docking analyses. As a result, ND4 was found as the best inhibitor candidate against Enterococcus faecalis .
ISSN:	1040-0400 1572-9001
DOI:	10.1007/s11224-022-01927-x