An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM

Jean Yves Uwamungu; Anjan Kumar; Hamidreza Jouypazadeh; Bayan Azizi; Omid Pouralimardani; Esmail Vessally

doi:10.1016/j.inoche.2023.111045

An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM

Jean Yves Uwamungu
, Anjan Kumar
, Hamidreza Jouypazadeh^*
, Bayan Azizi
, Omid Pouralimardani
, Esmail Vessally

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The study used DFT and TD-DFT to investigate the potential of pristine, Al-, and Ga-doped BN nanosheets for delivering the anticancer drug 6-Mercaptopurine (6-MP) and for detecting and removing excess 6-MP in the environment. The study found that the BN nanosheet is a suitable vehicle for delivering the 6-MP drug, while Al- and Ga-doped BN nanosheets are viable adsorbents for removing excess 6-MP in the environment. The HOMO-LUMO gap energies and work functions of the nanosheets were also calculated, and the study found that all three nanosheets could be used as sensors for detecting the presence of 6-MP. Additionally, the study found that the Ga-doped BN nanosheet may change color due to 6-MP adsorption.

Original language	English
Article number	111045
Journal	Inorganic Chemistry Communications
Volume	155
DOIs	https://doi.org/10.1016/j.inoche.2023.111045
State	Published - Sep 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2023 Elsevier B.V.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

6-Mercuptopurine
Boron nitride nanosheet
DFT
Drug delivery
Sensor
TD-DFT

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1016/j.inoche.2023.111045

Cite this

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title = "An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM",

abstract = "The study used DFT and TD-DFT to investigate the potential of pristine, Al-, and Ga-doped BN nanosheets for delivering the anticancer drug 6-Mercaptopurine (6-MP) and for detecting and removing excess 6-MP in the environment. The study found that the BN nanosheet is a suitable vehicle for delivering the 6-MP drug, while Al- and Ga-doped BN nanosheets are viable adsorbents for removing excess 6-MP in the environment. The HOMO-LUMO gap energies and work functions of the nanosheets were also calculated, and the study found that all three nanosheets could be used as sensors for detecting the presence of 6-MP. Additionally, the study found that the Ga-doped BN nanosheet may change color due to 6-MP adsorption.",

keywords = "6-Mercuptopurine, Boron nitride nanosheet, DFT, Drug delivery, Sensor, TD-DFT",

author = "Uwamungu, \{Jean Yves\} and Anjan Kumar and Hamidreza Jouypazadeh and Bayan Azizi and Omid Pouralimardani and Esmail Vessally",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = sep,

doi = "10.1016/j.inoche.2023.111045",

language = "English",

volume = "155",

journal = "Inorganic Chemistry Communications",

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T1 - An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM

AU - Uwamungu, Jean Yves

AU - Kumar, Anjan

AU - Jouypazadeh, Hamidreza

AU - Azizi, Bayan

AU - Pouralimardani, Omid

AU - Vessally, Esmail

PY - 2023/9

Y1 - 2023/9

N2 - The study used DFT and TD-DFT to investigate the potential of pristine, Al-, and Ga-doped BN nanosheets for delivering the anticancer drug 6-Mercaptopurine (6-MP) and for detecting and removing excess 6-MP in the environment. The study found that the BN nanosheet is a suitable vehicle for delivering the 6-MP drug, while Al- and Ga-doped BN nanosheets are viable adsorbents for removing excess 6-MP in the environment. The HOMO-LUMO gap energies and work functions of the nanosheets were also calculated, and the study found that all three nanosheets could be used as sensors for detecting the presence of 6-MP. Additionally, the study found that the Ga-doped BN nanosheet may change color due to 6-MP adsorption.

AB - The study used DFT and TD-DFT to investigate the potential of pristine, Al-, and Ga-doped BN nanosheets for delivering the anticancer drug 6-Mercaptopurine (6-MP) and for detecting and removing excess 6-MP in the environment. The study found that the BN nanosheet is a suitable vehicle for delivering the 6-MP drug, while Al- and Ga-doped BN nanosheets are viable adsorbents for removing excess 6-MP in the environment. The HOMO-LUMO gap energies and work functions of the nanosheets were also calculated, and the study found that all three nanosheets could be used as sensors for detecting the presence of 6-MP. Additionally, the study found that the Ga-doped BN nanosheet may change color due to 6-MP adsorption.

KW - 6-Mercuptopurine

KW - Boron nitride nanosheet

KW - DFT

KW - Drug delivery

KW - Sensor

KW - TD-DFT

UR - https://www.scopus.com/pages/publications/85166668212

U2 - 10.1016/j.inoche.2023.111045

DO - 10.1016/j.inoche.2023.111045

M3 - Article

AN - SCOPUS:85166668212

SN - 1387-7003

VL - 155

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

M1 - 111045

ER -

An in-silico study of the adsorption of 6-mercuptopurine on pristine, Al-, and Ga-doped boron nitride nanosheets; DFT, TD-DFT, NBO, and QTAIM

Abstract

Bibliographical note

UN SDGs

Keywords

ASJC Scopus subject areas

Access to Document

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Cite this