Computer Calculation of Drug Penetration Through the Blood–Brain Barrier

Raevsky, Oleg A.; Trepalin, S. V.; Va, Grigor'ev; Солодова, С. Л.; Yarkov, A. V.; Raevskaya, O. E.

doi:10.1007/s11094-014-1039-1

Cited by 2 publications

(4 citation statements)

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“… a Calculated using Bondi tables b Intrinsic permeability coefficients ( P intr (0)) characterize the membrane permeability of neutral molecular forms of the compounds. c Calculated using Advanced Chemistry Development (ACD/Laboratories) Software V11.02. d Physicochemical descriptors which characterize the molecular capacity for donor–acceptor interactions were calculated by the program package HYBOT-PLUS (version of 2003) in Windows e Taken from Markopoulou et al f Taken from Zhu et al g Measured in Flaten et al h Calculated from the Stokes–Einstein equation …”

Section: Resultsmentioning

confidence: 99%

“… d Physicochemical descriptors which characterize the molecular capacity for donor–acceptor interactions were calculated by the program package HYBOT-PLUS (version of 2003) in Windows …”

Section: Resultsmentioning

confidence: 99%

“…All the compounds investigated in this study have functional groups (hydroxyl, carboxyl, and amide) capable of hydrogen bonding. We calculated HYBOT descriptors for these substances in order to determine the role of specific interactions in the process of the permeability through the lipophilic membrane. The calculated values of the descriptors for the molecules of the studied compounds are summarized in Table .…”

Section: Resultsmentioning

confidence: 99%

“…Physicochemical descriptors were calculated by the program package HYBOT-PLUS (version of 2003) in Windows …”

Section: Methodsmentioning

confidence: 99%

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Understanding of Relationship between Phospholipid Membrane Permeability and Self-Diffusion Coefficients of Some Drugs and Biologically Active Compounds in Model Solvents

et al. 2017

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In this work we measured self-diffusion coefficients of 5 drugs (aspirin, caffeine, ethionamide, salicylic acid, and paracetamol) and 11 biologically active compounds of similar structure in deuterated water and 1-octanol by NMR. It has been found that an increase in the van der Waals volume of the molecules of the studied substances result in reduction of their diffusion mobility in both solvents. The analysis of the experimental data showed the influence of chemical nature and structural isomerization of the molecules on the diffusion mobility. Apparent permeability coefficients of the studied compounds were determined using an artificial phospholipid membrane made of egg lecithin as a model of in vivo absorption. Distribution coefficients in 1-octanol/buffer pH 7.4 system were measured. For the first time the model of the passive diffusion through the phospholipid membrane was validated based on the experimental data. To this end, the passive diffusion was considered as an additive process of molecule passage through the aqueous boundary layer before the membrane and 1-octanol barrier simulating the lipid layer of the membrane.

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Section: Resultsmentioning

confidence: 99%

“… d Physicochemical descriptors which characterize the molecular capacity for donor–acceptor interactions were calculated by the program package HYBOT-PLUS (version of 2003) in Windows …”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…Physicochemical descriptors were calculated by the program package HYBOT-PLUS (version of 2003) in Windows …”

Section: Methodsmentioning

confidence: 99%

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