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

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Nowroozi Alireza; Shayan Kolsom

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Journal Paper

Paper Information

Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2022 | Volume:40 | Issue:4 (102) Page(s): 21-32

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Information Journal Paper

Title

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

Author(s)

Nowroozi Alireza | Shayan Kolsom | Issue Writer Certificate

Keywords

Penicillamine

Anticancer drugs

Single-walled boron nitride nanotubes

Drug delivery

Density Functional Theory (DFT)

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.

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APA: Copy

Nowroozi, Alireza, & Shayan, Kolsom. (2022). Investigation of Interaction of Penicillamine Anticancer Drug (Pen) with Armchair Boron Nitride Nanotube. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 40(4 (102) ), 21-32. SID. https://sid.ir/paper/1039955/en

Vancouver: Copy

Nowroozi Alireza, Shayan Kolsom. Investigation of Interaction of Penicillamine Anticancer Drug (Pen) with Armchair Boron Nitride Nanotube. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2022;40(4 (102) ):21-32. Available from: https://sid.ir/paper/1039955/en

IEEE: Copy

Alireza Nowroozi, and Kolsom Shayan, “Investigation of Interaction of Penicillamine Anticancer Drug (Pen) with Armchair Boron Nitride Nanotube,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 40, no. 4 (102) , pp. 21–32, 2022, [Online]. Available: https://sid.ir/paper/1039955/en

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