In silico dissolution rates of pharmaceutical ingredients

Berna Dogan; Julian Schneider; Karsten Reuter

doi:10.1016/j.cplett.2016.09.020

In silico dissolution rates of pharmaceutical ingredients

Berna Dogan, Julian Schneider, Karsten Reuter^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The correlation between in vitro dissolution rates and the efficiency of drug formulations establishes an opportunity for accelerated drug development. Using in silico methods to predict the dissolution rates bears the prospect of further efficiency gains by avoiding the actual synthesis of candidate formulations. Here, we present a computational protocol that achieves such prediction for molecular crystals at low undersaturation. The protocol exploits the classic spiral dissolution model to minimize the number of material parameters that require explicit molecular simulations. Comparison to available data for acetylsalicylic acid and alpha lactose monohydrate indicates a tunable accuracy within one order of magnitude.

Original language	English
Pages (from-to)	52-55
Number of pages	4
Journal	Chemical Physics Letters
Volume	662
DOIs	https://doi.org/10.1016/j.cplett.2016.09.020
Publication status	Published - 1 Oct 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

Funding

We gratefully acknowledge funding by the German Research Council , DFG ( RE 1509/18-1 ), and generous access to CPU time at the Leibniz Rechenzentrum der Bayerischen Akademie der Wissenschaften.

Funders	Funder number
Leibniz Rechenzentrum der Bayerischen Akademie der Wissenschaften
Deutsche Forschungsgemeinschaft	RE 1509/18-1

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10.1016/j.cplett.2016.09.020

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abstract = "The correlation between in vitro dissolution rates and the efficiency of drug formulations establishes an opportunity for accelerated drug development. Using in silico methods to predict the dissolution rates bears the prospect of further efficiency gains by avoiding the actual synthesis of candidate formulations. Here, we present a computational protocol that achieves such prediction for molecular crystals at low undersaturation. The protocol exploits the classic spiral dissolution model to minimize the number of material parameters that require explicit molecular simulations. Comparison to available data for acetylsalicylic acid and alpha lactose monohydrate indicates a tunable accuracy within one order of magnitude.",

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AU - Schneider, Julian

AU - Reuter, Karsten

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AB - The correlation between in vitro dissolution rates and the efficiency of drug formulations establishes an opportunity for accelerated drug development. Using in silico methods to predict the dissolution rates bears the prospect of further efficiency gains by avoiding the actual synthesis of candidate formulations. Here, we present a computational protocol that achieves such prediction for molecular crystals at low undersaturation. The protocol exploits the classic spiral dissolution model to minimize the number of material parameters that require explicit molecular simulations. Comparison to available data for acetylsalicylic acid and alpha lactose monohydrate indicates a tunable accuracy within one order of magnitude.

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ER -

In silico dissolution rates of pharmaceutical ingredients

Abstract

Bibliographical note

Funding

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