Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Investigation of Interaction of Penicillamine Anticancer Drug (Pen) with Armchair Boron Nitride Nanotube

Document Type : Research Article

Authors
Alireza Nowroozi
Kolsom Shayan
Chemistry department, science faculty, Sistan & Baluchestan University, Zahedan, I.R. IRAN
Abstract
Interaction of penicillamine anticancer drug (pen), with armchair boron nitride nanotube (BNNT) [5,5] is studied at the B3LYP/6-31G(d,p) level of theory. For all complexes, D3-correction was carried out for the treatment of intermolecular interactions exactly. Results have shown that the adsorption of Pen molecule on the studied BNNTs surface is a favorable process. Furthermore, we estimated the strengths of the intermolecular bonds of the benchmark systems by energetic, geometric, topological, and molecular orbital descriptors. Some analyses have been made to explore any changes in the binding characteristics of the drug molecule after its attachment to the nanotubes. The maximum negative values of Ead and Had are observed for Drug@BNNT 5, so, it is known as the most stable complex. Furthermore, HOMO–LUMO analysis indicated that the electron density of HOMO is localized on the Pen drug in all benchmark systems, while LUMO is situated on the BNNT. Moreover, it was found that the energy gap between HOMO and LUMO (Eg) is reduced, which emphasizes the intermolecular bond strength. As a consequence, BNNT can act as a drug delivery vehicle for the transportation of Pen as an anticancer drug within the biological systems.
Keywords
penicillamine؛ anticancer drug؛ armchair boron nitride nanotube (BNNT) [5
5]؛ drug delivery؛ DFT

Subjects

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