Mechanical quantum analysis on the role of transition metals on the delivery of metformin anticancer drug by the boron phosphide nanotube

Chou-Yi Hsu; Manal A Abbood; Nabeel Kadhim Abbood; Ali Jihad Hemid Al-Athari; A H Shather; Ashwaq Talib Kareem; Hanan Hassan Ahmed; Anupam Yadav

doi:10.1080/10255842.2023.2267718

Mechanical quantum analysis on the role of transition metals on the delivery of metformin anticancer drug by the boron phosphide nanotube

Comput Methods Biomech Biomed Engin. 2023 Oct 17:1-11. doi: 10.1080/10255842.2023.2267718. Online ahead of print.

Authors

Chou-Yi Hsu¹, Manal A Abbood², Nabeel Kadhim Abbood³, Ali Jihad Hemid Al-Athari⁴, A H Shather⁵, Ashwaq Talib Kareem⁶, Hanan Hassan Ahmed⁷, Anupam Yadav⁸

Affiliations

¹ Department of pharmacy, Chia Nan University of Pharmacy and Science, Tainan, Taiwan.
² Division of Medical and Industrial Materials Science, Department of Applied Sciences, University of Technology, Iraq.
³ Chemical Engineering and Oil Refining Department, Basrah University for Oil and Gas, Oil and Gas Engineering College, Iraq.
⁴ College of Pharmacy, Al-Mustaqbal University, Hilla, Babylon, Iraq.
⁵ Department of Computer Engineering Technology, Al Kitab University, Altun Kopru, Kirkuk, Iraq.
⁶ Collage of Pharmacy, National University of Science and Technology, Dhi Qa, Iraq.
⁷ Department of Pharmacy, Al-Noor University College, Nineveh, Iraq.
⁸ Department of CEA, GLA University, Mathura, India.

PMID: 37847195
DOI: 10.1080/10255842.2023.2267718

Abstract

We scrutinized the impact of doping of X atoms (X = Fe, Co, Ni, Cu, and Zn) on the metformin (MF) drug delivery performance of a BP nanotube (BPNT) using density functional B3LYP calculations. The pristine BPNT was not ideal for the drug delivery of MF because of a weak interaction between the drug and nanotube. Doping of the Zn, Cu, Ni, Co, and Fe into the BPNT surface raised the adsorption energy of MF from -5.3 to -29.1, -28.7, -29.8, -32.1, and -26.9 kcal/mol, respectively, demonstrating that the sensitiveness of the metal-doped BPNT increased after increasing the radius atomic of metals. Ultimately, there was an increase in the adhesion performance and capacity of the MF after X (especially Co atom) doping, making the nanotube suitable for MF drug delivery. The mechanism of MF reaction with the BPNT changed from covalent bonding in the natural environment to hydrogen bonding in the cancerous cells with high acidity.

Keywords: BP nanotube; Drug delivery; adsorption; density functional theory; metformin drug.