Estimation of the Diffusion Coefficient of Doxorubicin Molecules in a Water Solution in the Volume of a Porous Carrier Medium

Shilko, Evgeny V.; Dudkin, Ivan V.; Smolin, A. Yu.; Круковский, К. В.; Lotkov, A. I.

doi:10.1007/s11182-020-01983-y

Cited by 1 publication

(2 citation statements)

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“…More details are available in Supplementary Section S2. The experimentally determined diffusion coefficients in bulk-like water environment of DOX 29 , EPI 30 , and IDA 31 are consistent with our calculated diffusivities of the same drugs in bulk water, and the comparison is shown in Supplementary Table S5 . The ranking of the molecules from fastest to slowest is the same from both experiments and our computations (DOX > IDA > EPI) 29 – 31 .…”

Section: Resultssupporting

confidence: 83%

“…The experimentally determined diffusion coefficients in bulk-like water environment of DOX 29 , EPI 30 , and IDA 31 are consistent with our calculated diffusivities of the same drugs in bulk water, and the comparison is shown in Supplementary Table S5 . The ranking of the molecules from fastest to slowest is the same from both experiments and our computations (DOX > IDA > EPI) 29 – 31 . With the exception of pristine DAU, a significant decrease in the diffusion of all molecules is noted when molecules are moved from bulk water to the myocardial membrane environment which clearly indicates a membrane surface immobilization of these molecules.…”

Section: Resultssupporting

confidence: 83%

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Molecular assessment of drug-phospholipid interactions consequent to cancer treatment: a study of anthracycline-induced cardiotoxicity

Ahmed,

Elkhodary,

Youssef

2023

Sci Rep

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Cardiotoxicity limits the use of anthracyclines as potent chemotherapeutics. We employ classical molecular dynamics to explore anthracycline interactions with a realistic myocardial membrane and compare to an ideal membrane widely used in literature. The interaction of these two membranes with four anthracyclines; doxorubicin, epirubicin, daunorubicin, and idarubicin are studied. Careful analysis was conducted on three forms of each drug; pristine, primary metabolite, and cationic salt. By examining the molecular residence time near the membrane’s surface, the average number of molecule/membrane hydrogen bonds, the immobilization of the molecules near the membrane, and the location of those molecules relative to the mid-plane of the membrane we found out that salt forms exhibit the highest cardiotoxic probability, followed by the metabolites and pristine forms. Additionally, all forms have more affinity to the upper layer of the realistic myocardial membrane. Meanwhile, an ideal membrane consisting of a single type of phospholipids is not capable of capturing the specific interactions of each drug form. These findings confirm that cardiotoxic mechanisms are membrane-layer and drug-form dependent.

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