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Interaction of glucosamine with uracil and thymine: a computational study

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Abstract

The present study delves into the interaction of the monomer of glucosamine with uracil and thymine in vacuum and in different phases by density functional theory (DFT). Both the molecular geometries were optimized at B3LYP with a 6-31G(d,p) basis set. The binding energy, interaction energy, and solubility were calculated from the optimized molecular geometry. The dipole moment and the electronic energies were found of the optimized product in different solvents (water, ethanol, methanol, heptane, cyclohexane, and CCl4) which describes the solubility of the interactive molecule in polar and non-polar solvents. The electronic energies are nearly the same for all the solvents. Observed theoretical results are expected to guide future relevant experimental research on gene delivery by glucosamine. This will also help in enhancing pharmaceutical research as carrier drug delivery, tissue repair, gene delivery, spermicidal activity, anti-tumor, and anti-microbial resistance.

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Acknowledgements

I would like to thank the Madan Mohan Malaviya University of Technology, Gorakhpur, for providing us with the platform for doing M.Sc. Physics. I would like to acknowledge the help and support of Akanksha Singh, Research Scholar, Department of Physics, D.D.U. University, Gorakhpur.

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Authors and Affiliations

  1. Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, 273010, India

    Aditi Srivastava, B. K. Pandey, Shivani Gupta & Saurav Mishra

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  1. Aditi Srivastava
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  2. B. K. Pandey
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  3. Shivani Gupta
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  4. Saurav Mishra
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Contributions

The outline of the research was done by all the authors. Aditi Srivastava did all the computation and wrote the first draft of the manuscript. B. K. Pandey provided resources and mentorship in research activity. Shivani Gupta reviewed and prepared the final draft of the manuscript. Saurav Mishra helped in plotting graphs and interpretation.

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Correspondence to B. K. Pandey.

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Srivastava, A., Pandey, B.K., Gupta, S. et al. Interaction of glucosamine with uracil and thymine: a computational study. J Mol Model 28, 277 (2022). https://doi.org/10.1007/s00894-022-05291-9

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