{"title":"Assessing pristine and metal doped C2N monolayer as a nanocarriers for anticancer drug","authors":"","doi":"10.1016/j.physb.2024.416583","DOIUrl":null,"url":null,"abstract":"<div><div>Theoretical research has introduced two-dimensional structures of thin sheets known as the pristine C<sub>2</sub>N monolayer and the Zn-doped C<sub>2</sub>N monolayer. These sheets show promise as nanocarriers for delivering the anticancer drug purinethol (PU). Through calculations of binding energy (E<sub>b</sub>), it was observed that both the pristine C<sub>2</sub>N monolayer (−0.505 eV) and the Zn-decorated C<sub>2</sub>N monolayer (−0.762 eV) exhibit favorable characteristics for drug delivery. E<sub>b</sub> values fall within range of physisorption, indicating their suitability as candidates for transporting drugs. An observed charge transfer (CT) of 0.035 e occurs in the Zn-decorated C<sub>2</sub>N monolayer, leading to a depletion of charge in the Zn-doped C<sub>2</sub>N monolayer system. The primary contributor to this charge loss is the Zn atom, which experiences a charge reduction of 0.035 e. To understand the phenomenon of drug release, the binding energy was recalculated under biological conditions, specifically in an acidic environment. The results indicate a decline in E<sub>b</sub> (−0.218 eV) as well as a short recovery time, suggesting successful release of PU within body. The theoretical predictions we have made are expected to serve as inspiration for experimental researchers in their efforts to design drug delivery systems (DDSs) based on C<sub>2</sub>N monolayers.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009244","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
Theoretical research has introduced two-dimensional structures of thin sheets known as the pristine C2N monolayer and the Zn-doped C2N monolayer. These sheets show promise as nanocarriers for delivering the anticancer drug purinethol (PU). Through calculations of binding energy (Eb), it was observed that both the pristine C2N monolayer (−0.505 eV) and the Zn-decorated C2N monolayer (−0.762 eV) exhibit favorable characteristics for drug delivery. Eb values fall within range of physisorption, indicating their suitability as candidates for transporting drugs. An observed charge transfer (CT) of 0.035 e occurs in the Zn-decorated C2N monolayer, leading to a depletion of charge in the Zn-doped C2N monolayer system. The primary contributor to this charge loss is the Zn atom, which experiences a charge reduction of 0.035 e. To understand the phenomenon of drug release, the binding energy was recalculated under biological conditions, specifically in an acidic environment. The results indicate a decline in Eb (−0.218 eV) as well as a short recovery time, suggesting successful release of PU within body. The theoretical predictions we have made are expected to serve as inspiration for experimental researchers in their efforts to design drug delivery systems (DDSs) based on C2N monolayers.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces