Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation

dc.authorid Basem, Ali/0000-0002-6802-9315
dc.authorscopusid 58630175300
dc.authorscopusid 57203493357
dc.authorscopusid 57422522900
dc.authorscopusid 57225906716
dc.authorscopusid 23028598900
dc.authorscopusid 58708519700
dc.authorwosid Jasim, Dheyaa/GPS-5013-2022
dc.authorwosid Basem, Ali/ABB-3357-2022
dc.contributor.author Chen, Zhen
dc.contributor.author Liu, Xiaoning
dc.contributor.author Basem, Ali
dc.contributor.author Jasim, Dheyaa J.
dc.contributor.author Salahshour, Soheil
dc.contributor.author Esmaeili, Shadi
dc.date.accessioned 2024-09-11T07:39:26Z
dc.date.available 2024-09-11T07:39:26Z
dc.date.issued 2024
dc.department Okan University en_US
dc.department-temp [Chen, Zhen] Xinyang Normal Univ, Coll Life Sci, Xinyang 464000, Peoples R China; [Liu, Xiaoning] Huanghe S&T Univ, Zhengzhou 450006, Peoples R China; [Basem, Ali] Warith Al Anbiyaa Univ, Fac Engn, Karbala, Iraq; [Jasim, Dheyaa J.] Al Amarah Univ Coll, Dept Petr Engn, Maysan, Iraq; [Salahshour, Soheil] Istanbul Okan Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Bahcesehir Univ, Fac Engn & Nat Sci, Istanbul, Turkiye; [Salahshour, Soheil] Lebanese Amer Univ, Dept Comp Sci & Math, Beirut, Lebanon; [Esmaeili, Shadi] Semnan Univ, Fac Phys, POB 35195-363, Semnan, Iran en_US
dc.description Basem, Ali/0000-0002-6802-9315 en_US
dc.description.abstract This study offered valuable insights into the effect of various porosity ratios on the adsorption efficiency and efficacy of bio-MOF-11 carrier in drug delivery applications. Using molecular dynamics simulation, the effect of porosity on the adsorption of doxorubicin by the bio-MOF-11 carrier was studied. The study investigates the various degrees of porosity, with particular emphasis on 1 %, 2 %, 3 %, and 5 %. The effect of porosity on the adsorption behavior of doxorubicin by bio-MOF-11 carrier was assessed by examining parameters, such as drug adsorption capacity, mean square displacement, diffusion coefficient (DC), and interaction energy (IE). The anticipated results indicate the potential drug delivery performance in the modeled MOF11 structure. The DC within the doxorubicin drug-MOF11 system converged to 78.86 nm2/ns numerically. Moreover, the inherent porosity of pristine MOF11 sample affected the drug transport capabilities of this MOF. This simulation demonstrated that when the porosity within MOF11 raised by 3%, the number of drug particles diffusing into MOF11 increased to 207. MOF11 sample, which was at its optimal state, may be used in several therapeutic processes in clinical cases. en_US
dc.description.woscitationindex Science Citation Index Expanded
dc.identifier.citationcount 1
dc.identifier.doi 10.1016/j.icheatmasstransfer.2024.107644
dc.identifier.issn 0735-1933
dc.identifier.issn 1879-0178
dc.identifier.scopus 2-s2.0-85194695956
dc.identifier.scopusquality Q1
dc.identifier.uri https://doi.org/10.1016/j.icheatmasstransfer.2024.107644
dc.identifier.uri https://hdl.handle.net/20.500.14517/6181
dc.identifier.volume 156 en_US
dc.identifier.wos WOS:001250149400001
dc.identifier.wosquality Q1
dc.institutionauthor Salahshour S.
dc.language.iso en
dc.publisher Pergamon-elsevier Science Ltd en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 1
dc.subject MOF11 en_US
dc.subject Porosity en_US
dc.subject Diffusion coefficient en_US
dc.subject Molecular dynamics simulation en_US
dc.title Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation en_US
dc.type Article en_US
dc.wos.citedbyCount 1

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