Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method

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OMID A.; ESMKHANI R.

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Journal: NANOSCALE Year:2020 | Volume:6 | Issue:4 Page(s): 11-21

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Title

Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method

Author(s)

OMID A. | ESMKHANI R. | Issue Writer Certificate

Keywords

Boron nitride nanocageQ1

HydroxycarbamideQ1

Density Functional TheoryQ1

B12N12Q1

B30N20Q1

Abstract

In recent years, great interest has emerged in the development of nanocarriers, especially boron nitride nanostructures for targeted drug delivery. In this research, electronic and adsorption properties of B12N12 and B30N20 nanocages interacted with Hydroxycarbamide, as an anticancer drug are investigated by means of Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. All of the computations were performed using the Gaussian 09 software. The adsorption energy (Eads), formation energy, NMR and chemical activity parameters such as gap energy (Egap), chemical hardness (η ), chemical potential (µ ), electrophilicity index (ω ), electron affinity (EA) and dipole moment were calculated to determine the best adsorption site for the anticancer molecule of Hydroxycarbamide in Boron nitride nanocages. The results showed that all complexes, especially Drug/B30N20 (e) complexe from the side of group – OH of drug molecule are stable in terms of energy and chemical activity. Finally, their interactions are a favorable process. As a consequence, Boron nitride nanocages can be considered as a drug delivery vehicle for the transportation of Hydroxycarbamide drug within the biological systems.

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APA: Copy

OMID, A., & ESMKHANI, R.. (2020). Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method. NANOSCALE, 6(4 ), 11-21. SID. https://sid.ir/paper/257039/en

Vancouver: Copy

OMID A., ESMKHANI R.. Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method. NANOSCALE[Internet]. 2020;6(4 ):11-21. Available from: https://sid.ir/paper/257039/en

IEEE: Copy

A. OMID, and R. ESMKHANI, “Study of Chemical Activity and Adsorption Properties of Boron Nitride Nanocages Interaction with Hydroxycarbamide Anticancer Drug by Density Functional Theory Method,” NANOSCALE, vol. 6, no. 4 , pp. 11–21, 2020, [Online]. Available: https://sid.ir/paper/257039/en

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