In silico dissolution rates of pharmaceutical ingredients
In silico dissolution rates of pharmaceutical ingredients
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DOI：
10.1016/j.cplett.2016.09.020
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发表时间：
2016-10-01
影响因子：
2.8
通讯作者：
Reuter, Karsten
中科院分区：
文献类型：
--
作者：
Dogan, Berna;Schneider, Julian;Reuter, Karsten
体外溶出速率和药物制剂效率之间的相关性为加速药物开发提供了机会。使用计算机模拟方法预测溶出速率具有通过避免候选制剂的实际合成而进一步提高效率的前景。在这里，我们提出了一个计算协议，实现这种预测的分子晶体在低欠饱和度。该协议利用经典的螺旋溶解模型，以尽量减少需要明确的分子模拟的材料参数的数量。与乙酰水杨酸和α-乳糖一水合物的可用数据进行比较，表明可在一个数量级内调节准确度。(C)© 2016 Elsevier B.V.版权所有。
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. (C) 2016 Elsevier B.V. All rights reserved.