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

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Abstract

Newly designed nicotinamide derivatives were synthesized and characterized using spectral techniques (IR, 1H-NMR, 13C-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.

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Acknowledgements

This research was made possible by TUBITAK ULAKBIM, High Performance, and Grid Computing Center (TR-Grid e-Infrastructure).

Funding

This work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University under the project numbers RGD-020 and RGD-036.

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Authors and Affiliations

  1. Department of Medical Microbiology, Faculty of Medicine, Cumhuriyet University, Sivas, Turkey

    Ayşe Hümeyra Taşkın Kafa & Rukiye Aslan

  2. Department of Chemistry, Faculty of Science, Sivas Cumhuriyet University, Sivas, Turkey

    Gamze Tüzün, Elif Güney & Koray Sayın

  3. Department of Plant and Animal Production, Technical Sciences of Sivas Vocational School, Sivas Cumhuriyet University, Sivas, Turkey

    Burak Tüzün

  4. Department of Gastroenterology, Faculty of Medicine, Sivas Cumhuriyet University, Sivas, Turkey

    Hilmi Ataseven

Authors
  1. Ayşe Hümeyra Taşkın Kafa
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  2. Gamze Tüzün
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  3. Elif Güney
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  4. Rukiye Aslan
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  5. Koray Sayın
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Contributions

AHTK performed the in vitro studies and manuscript preperation. GT performed experimental studies. EG performed the computational studies. RA performed the in vitro studies. KS FL designed the experiments and consistent guidance; analyzed the data, manuscript preparation, and review; edited the fnal version; and submitted it for publication. BT performed the in silico studies. HA designed the experiments and provided consistent guidance and manuscript preparation and review.

Corresponding author

Correspondence to Koray Sayın.

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Kafa, A.H.T., Tüzün, G., Güney, E. et al. Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives. Struct Chem 33, 1189–1197 (2022). https://doi.org/10.1007/s11224-022-01927-x

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  • DOI: https://doi.org/10.1007/s11224-022-01927-x

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