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Title
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Mechanical quantum analysis on the role of transition metals on the delivery of metformin anticancer drug by the boron phosphide nanotube
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Abstract
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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.
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Scientific Type
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غير معروف
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Journal volume
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vol.11,2023
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Collaboration type
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مشترك
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Publish Date
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October 17, 2023
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Scopus status
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In Scopus
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Scopus index year
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2 023
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Scopus quarter
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2
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Scopus citation score
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3.799999952
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Clarivate status
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In Clarivate
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Clarivate index year
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2 023
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Clarivate impafact
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1.66900003
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Pub. Med. status
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In PubMed
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ISSN
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1025-5842
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Country type
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عالمية
Alnoor University
حنان حسن احمد عباس
Computer Methods in Biomechanics and Biomedical Engineering
Taylor & Francis
United kingdom
College of Pharmacy
Department of Pharmacy