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Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments

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Abstract

A representative model of nickel-decorated fullerene (C19Ni) was investigated in this work for the adsorption of tespa (TESPA) anticancer towards approaching the drug delivery purposes. The singular and bimolecular models were stabilized by density functional theory (DFT) calculations to yield two complexes of TESPA@C19Ni models, TN and TS. The models were in a reasonable adsorption strength and their features showed benefits of such complex formations for approaching a carrier role fullerene. Frontier molecular orbitals were analyzed and atomic features were evaluated to reach a point of employing the investigated models in the drug delivery processes. One important observation of this complex model was movement of all frontier molecular orbitals to the fullerene side and the other point was the significant effects of adsorption process of those atoms of TESPA in a direct communication with the fullerene. Accordingly, the dominant role of fullerene was highlighted for the purpose of this work.

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Authors and Affiliations

  1. Department of Pharmacology and Clinical Pharmacy, College of Pharmacy, University of Ahlalbayt, Karbala, Iraq

    Hayder Hamid Al-Anbari

  2. Department of Clinical Laboratory Science and Pharmaceutics, College of Pharmacy, University of Ahlalbayt, Karbala, Iraq

    Zena Abdul-Ameer Mahdi

  3. Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran

    Hasan Zandi

  4. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Maryam Karimi

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  1. Hayder Hamid Al-Anbari
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  2. Zena Abdul-Ameer Mahdi
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  3. Hasan Zandi
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  4. Maryam Karimi
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H.H.A. and Z.A.A.M. wrote the main manuscript text and provided the content. H.Z. investigated the work and edited and managed the manuscript preparation. M.K. revised and edited the manuscript and validated the final content. All authors read and approved the final manuscript.

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Correspondence to Hayder Hamid Al-Anbari or Hasan Zandi.

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Al-Anbari, H.H., Mahdi, Z.AA., Zandi, H. et al. Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments. J Mol Model 28, 390 (2022). https://doi.org/10.1007/s00894-022-05385-4

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