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Interaction of α-Cyano-4-hydroxycinnamic Acid Drug with Inorganic BN Nanocluster: A Density Functional Study

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Abstract

We inspected the possibility of using a synthesized boron nitride nanocluster (B12N12) as a potential chemical sensor for anticancer α-cyano-4-hydroxycinnamic acid (CHC) drug by performing density functional theory calculations. It was found that CHC drug is mainly adsorbed via its acidic group on the BN nanocluster with adsorption energy about − 23.7 kcal/mol. In view of the high decrease of HOMO–LUMO energy gap (Eg) of the BN nanocluster after the adsorption process, it is expected that this process induces a significant increase in its electrical conductivity. Thus, the BN nanocluster is suggested as a potential sensor for CHC drug detection. We predicted that the BN cluster benefits from a short recovery time (~ 22.7 s) and high sensitivity (55.2% decrease in the Eg). Also, it is interesting that the BN nanocluster can be used as a sensor in the pristine form without needing to the functionalization, doping, decoration, etc. Finally, we showed that by increasing the percentage of Hartree–Fock exchange of the functional, the adsorption energy, and sensitivity are increased and decreased, respectively. Also, the sensitivity of the BN nanocluster is predicted to decrease in water solution.

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Authors and Affiliations

  1. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran

    A. Hosseinian

  2. Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran

    E. Vessally, S. Ahmadi & P. Delir Kheirollahi Nezhad

  3. Department of Medicinal Chemistry, Pharmaceutical Sciences Research Center, Mazandaran University of Medical Sciences, Sari, Iran

    A. Bekhradnia

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  1. A. Hosseinian
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  2. E. Vessally
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Hosseinian, A., Vessally, E., Bekhradnia, A. et al. Interaction of α-Cyano-4-hydroxycinnamic Acid Drug with Inorganic BN Nanocluster: A Density Functional Study. J Inorg Organomet Polym 28, 1422–1431 (2018). https://doi.org/10.1007/s10904-018-0778-y

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