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Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug

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Abstract

The density functional theory calculations with hybrid B3LYP/6-31G(d,p) basis sets have been used to examine the structural and electronic properties of boron nitride (BN) diamantane interacted with the drug hydroxyurea (HU) as an anticancer drug. The findings have been shown that there is a decrease in the total energy after combining the drug with diamantane. The energy levels of HOMO and LUMO analyses indicate that the value of HOMO energy increased slightly, while the value of LUMO energy decreased significantly in these systems in the HU/BN diamantane. In addition, the decreasing of the energy gap between HOMO and LUMO confirms a strong bond between the drug hydroxyurea and BN diamantane. Finally, the drug’s stability and reactivity with BN diamantane were investigated by measuring chemical reaction characteristics such as chemical potential, electron affinity, global hardness, and electrophilicity index. As a result, the nanocrystal of BN diamantane can be considered a vector for the delivery of anticancer drugs within biological systems.

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The calculations have been carried out using Gaussian 09 and GaussView Version 6 provided by Gaussian, Inc.

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Authors and Affiliations

  1. Directorate General for Education in Babylon, Ministry of Education, Babylon, Iraq

    Haider O. Muhsen

  2. Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq

    Ali Obies Muhsen Almayyali, Ammar Yahya Al-Mamoori & Fatin Fadhel Mahmood

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  1. Haider O. Muhsen
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Muhsen, H.O., Almayyali, A.O.M., Al-Mamoori, A.Y. et al. Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug. J Mol Model 27, 90 (2021). https://doi.org/10.1007/s00894-021-04711-6

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