Interaction of Doxorubicin With Carbon Nanotubes in the Capillaries Surrounding Cancer Tumors Using Molecular Dynamics Simulation: the Impact of Ph on the Thermal Properties

dc.authorscopusid 57195604328
dc.authorscopusid 59925200600
dc.authorscopusid 59925322100
dc.authorscopusid 55437205600
dc.authorscopusid 23028598900
dc.authorscopusid 22136195900
dc.authorscopusid 22136195900
dc.contributor.author Zheoat, A.M.A.
dc.contributor.author Al Luaibi, A.I.M.
dc.contributor.author Darraji, R.K.A.A.
dc.contributor.author Singh, N.S.S.
dc.contributor.author Salahshour, S.
dc.contributor.author Sajadi, S.M.
dc.contributor.author Hekmatifar, M.
dc.date.accessioned 2025-06-15T22:09:06Z
dc.date.available 2025-06-15T22:09:06Z
dc.date.issued 2025
dc.department Okan University en_US
dc.department-temp [Zheoat A.M.A.] Al-Manara College for Medical Sciences, Department of Pharmacy, Maysan, Iraq; [Al Luaibi A.I.M.] Al-Manara College for Medical Sciences, Department of Pharmacy, Maysan, Iraq; [Darraji R.K.A.A.] Al-Manara College for Medical Sciences, Department of Pharmacy, Maysan, Iraq; [Singh N.S.S.] Faculty of Data Science and Information Technology, INTI International University, Persiaran Perdana BBN, Putra Nilai, Nilai, 71800, Malaysia; [Salahshour S.] Faculty of Engineering and Natural Sciences, Istanbul Okan University, Istanbul, Turkey, Faculty of Engineering and Natural Sciences, Bahcesehir University, Istanbul, Turkey, Research Center of Applied Mathematics, Khazar University, Baku, Azerbaijan; [Sajadi S.M.] Department of Chemistry, Payam e Noor University, Saqqez Branch, Kurdistan, Saqqez, Iran; [Hekmatifar M.] Fast Computing Center, Shabihsazan Ati Pars, Tehran, Iran en_US
dc.description.abstract Environmental factors, including pH, can affect the efficacy of doxorubicin, a chemotherapeutic drug that is frequently used. This study employs molecular dynamics modeling to investigate the correlation between doxorubicin and carbon nanotubes in the capillaries surrounding malignant tumors. After a period of 10 ns, the system reaches to equilibrium when the kinetic and potential energies are stabilized at 0.93 kcal/mol and 5.68 kcal/mol, respectively. The maximum density increases from 0.0033 to 0.0036 atm/Å3 as the pH increased from 3 to 11. Conversely, the shear tension decreases from 3.25 to 3.11 Pa, and the maximum temperature decreases from 391.91 to 368.77 K. The enhancement in drug stability and minimal degradation under physiological conditions was demonstrated by the decrease in temperature and shear stress that occurred with an increase in pH. The root mean square deviation and mean squared displacement also suggested that structural stability was improved at higher pH levels. This work facilitated the development of pH-responsive drug delivery devices, which improved drug stability and facilitated the controlled release of pharmaceuticals at physiological pH. These results may have a direct impact on the development of more effective cancer medications, particularly in the form of pH-sensitive drug delivery systems. This study facilitated the development of personalized therapies that could improve the stability and controlled release of chemotherapeutic medications throughout the body by regulating the interactions between doxorubicin and carbon nanotubes, thereby paving the way for future clinical research. This method had the potential to enhance the precision of drug administration, mitigate adverse effects, and enhance therapeutic outcomes in the treatment of cancer. © 2025 The Authors en_US
dc.identifier.doi 10.1016/j.rechem.2025.102418
dc.identifier.issn 2211-7156
dc.identifier.scopus 2-s2.0-105007060170
dc.identifier.scopusquality Q3
dc.identifier.uri https://doi.org/10.1016/j.rechem.2025.102418
dc.identifier.uri https://hdl.handle.net/20.500.14517/8014
dc.identifier.volume 16 en_US
dc.identifier.wosquality N/A
dc.language.iso en en_US
dc.publisher Elsevier B.V. en_US
dc.relation.ispartof Results in Chemistry en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.subject Atomic Behavior en_US
dc.subject Carbon Nanotubes en_US
dc.subject Drug Doxorubicin en_US
dc.subject Molecular Dynamics Simulation en_US
dc.subject Ph Level en_US
dc.subject Physical Behavior en_US
dc.title Interaction of Doxorubicin With Carbon Nanotubes in the Capillaries Surrounding Cancer Tumors Using Molecular Dynamics Simulation: the Impact of Ph on the Thermal Properties en_US
dc.type Article en_US

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