Abstract：
:It is demonstrated that the fluid-phase thermodynamics theory conductor-like screening model for real solvents (COSMO-RS) as implemented in the COSMOtherm software can be used for accurate and efficient screening of coformers for active pharmaceutical ingredient (API) cocrystallization. The excess enthalpy, H(ex) , between an API-coformer mixture relative to the pure components reflects the tendency of those two compounds to cocrystallize. Thus, predictive calculations may be performed with decent effort on a large set of molecular data in order to identify potentially new cocrystal systems. In addition, it is demonstrated that COSMO-RS theory allows reasonable ranking of coformers for API solubility improvement. As a result, experiments may be focused on those coformers, which have an increased probability of cocrystallization, leading to the largest improvement of the API solubility. In a similar way as potential coformers are identified for cocrystallization, solvents that do not tend to form solvates may be determined based on the highest H(ex) s with the API. The approach was successfully tested on tyrosine kinase inhibitor axitinib, which has a propensity to form relatively stable solvated structures with the majority of common solvents, as well as on thiophanate-methyl and thiophanate-ethyl benzimidazole fungicides, which form channel solvates.
journal_name
J Pharm Scijournal_title
Journal of pharmaceutical sciencesauthors
Abramov YA,Loschen C,Klamt Adoi
10.1002/jps.23227subject
Has Abstractpub_date
2012-10-01 00:00:00pages
3687-97issue
10eissn
0022-3549issn
1520-6017pii
S0022-3549(15)31367-8journal_volume
101pub_type
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journal_title：Journal of pharmaceutical sciences
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doi：10.1002/jps.2600660319
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doi：10.1002/jps.2600760220
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章,评审
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更新日期：2008-04-01 00:00:00
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journal_title：Journal of pharmaceutical sciences
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doi：10.1002/jps.2600820110
更新日期：1993-01-01 00:00:00
abstract：:Daunorubicin (DAUN) and doxorubicin (DOX) are used to treat a variety of cancers. The use of DAUN and DOX is hampered by the development of cardiotoxicity. Clinical evidence suggests that patients with leukemia and Down syndrome are at increased risk for anthracycline-related cardiotoxicity. Carbonyl reductases and al...
journal_title：Journal of pharmaceutical sciences
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doi：10.1016/j.xphs.2016.03.013
更新日期：2016-06-01 00:00:00
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：
更新日期：1980-11-01 00:00:00
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600840904
更新日期：1995-09-01 00:00:00
abstract：:A pharmacokinetic study of the dopamine D2 receptor agonist (S)-(-)-2-(N-propyl-N-(2-thienylethyl)amino)-5-hydroxytetralin+ ++-HCl (N-0923) infused in female cynomolgus monkeys over a 4-h period was carried out at International Research and Development Corporation. The purpose of this study was to estimate the elimina...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600830533
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600760111
更新日期：1987-01-01 00:00:00
abstract：:The objective of this work was to delineate the contribution of thermodynamic activities of ionized and unionized species on buccal drug permeation. The flux and permeability of a model acidic (nimesulide) and basic (bupivacaine) drug were determined across porcine buccal mucosa at different pH conditions. Thermodynam...
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doi：10.1002/jps.21301
更新日期：2008-10-01 00:00:00
abstract：:Hyperthermia (HT)-dependent cisplatin (CDDP) release and tumor CDDP level increase after the administration of thermosensitive, large unilamellar vesicles (LUVs: LUV-1 and LUV-2) and a thermosensitive, small unilamellar vesicle (SUV: SUV-1) were examined in comparison with those following administration of a non-therm...
journal_title：Journal of pharmaceutical sciences
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更新日期：1991-06-01 00:00:00
abstract：:Various neutral, cationic, and anionic chemicals contained in hair care products can be absorbed into hair fiber to modulate physicochemical properties such as color, strength, style, and volume. For environmental safety, there is also an interest in understanding hair absorption to wide chemical pollutants. There hav...
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pub_type： 杂志文章
doi：10.1002/jps.2600831214
更新日期：1994-12-01 00:00:00
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600681033
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abstract：:In vitro iontophoretic administration of drugs through a microporous polyolefin membrane with hydrophilic urethane polymerfilled pores was done for the ionized drugs dexamethasone sodium phosphate, hydrocortisone sodium phosphate, and prednisolone sodium succinate, and for a nonionizable drug cortisone acetate. Curren...
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doi：10.1002/jps.2600780308
更新日期：1989-03-01 00:00:00
abstract：:The purpose of this study was to elucidate the effect of heat treatment on the miscibility of multiple concentrated solutes that mimic biopharmaceutical formulations in frozen solutions. The first heating thermal analysis of frozen solutions containing either a low-molecular-weight saccharide (e.g., sucrose, trehalose...
journal_title：Journal of pharmaceutical sciences
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更新日期：2011-12-01 00:00:00
abstract：:A heparin derivative sufficiently lipophilic to be bound to plastics, forming blood-compatible supports, or to be used as an anticoagulant by transdermal or oral routes would be of great pharmaceutical interest. For such applications, the functional groups within heparin's antithrombin III binding site, responsible fo...
journal_title：Journal of pharmaceutical sciences
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doi：10.1002/jps.2600830721
更新日期：1994-07-01 00:00:00
abstract：:AZD1175 and AZD2207 are 2 highly lipophilic compounds with a significant risk of not achieving therapeutic plasma concentrations due to solubility-limited absorption. The compounds have the same molecular weight and minimal structural differences. The aim of the present work was to investigate whether salts could be a...
journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章,随机对照试验
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更新日期：2016-11-01 00:00:00
abstract：:Liposomes containing sodium ioxitalamate were prepared by sonication. Suitable amounts of purified soybean phosphatidylcholine and cholesterol were used at various molar ratios. Stearylamine or dicetylphosphate were added to this lipid composition when charged liposomes were required. After sonication and removal of u...
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doi：10.1002/jps.2600731223
更新日期：1984-12-01 00:00:00
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journal_title：Journal of pharmaceutical sciences
pub_type： 杂志文章
doi：10.1002/jps.2600640837
更新日期：1975-08-01 00:00:00
abstract：:A thermodynamic analysis of the energy transformations occurring within pharmaceutical tablets during the unloading phase of compaction was performed on Avicel, calcium phosphate, acetaminophen, and calcium oxalate. This analysis was based on viscoelastic stress data collected using an instrumented rotary press and wa...
journal_title：Journal of pharmaceutical sciences
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doi：10.1002/jps.2600830629
更新日期：1994-06-01 00:00:00
