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Synthesis, Characterization, Biological, and Molecular Docking Studies of (Z)-N-Substituted-4-(Pyridin-2-yl)-6-(1H-Pyrrolo[2,3-b]Pyridin-4-yl)Pyrimidin-2-Amine

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Abstract

A series of fifteen (Z)-N-substituted-4-(pyridin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine, was designed, screened computationally and synthesized. Structures of the compounds (I–XV) were elucidated using spectroscopic methods like FT-IR, NMR (1H and 13C), and mass spectroscopy. The compounds were tested for antibacterial and antifungal potential and represented significant antibacterial and antifungal potential. The compounds were also studied for cytotoxicity in terms of percent viability of cells against HepG2 cells and found to be in the range of 70–80% up to 100 µM. The molecular docking was also carried out to observe the formation of H-bond and binding affinities against the receptor GlcN-6P and observed that only the amino acid residues like GLU315, SER316, ASP474, ALA520, and ASN522 were able to form the H-bond with compounds with binding affinity (–8.5 to –6.7 kcal/mol).

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ACKNOWLEDGMENTS

Dr. Mohammad Arshad is highly thankful to the deanship of scientific research, Shaqra University, Kingdom of Saudi Arabia, for the successful accomplishment of this study.

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  1. Department of Basic Sciences, College of Medicine, Al-Dawadmi, Shaqra University, 11911, Saudi Arabia

    M. Arshad

  2. Department of Chemistry, College of Science, University of Bahrain, 32038, Bahrain

    M. S. Akhter

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Arshad, M., Akhter, M.S. Synthesis, Characterization, Biological, and Molecular Docking Studies of (Z)-N-Substituted-4-(Pyridin-2-yl)-6-(1H-Pyrrolo[2,3-b]Pyridin-4-yl)Pyrimidin-2-Amine. Russ J Bioorg Chem 48, 1068–1075 (2022). https://doi.org/10.1134/S1068162022050065

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