Prediction of cocrystal formation between drug and coformer by simple structural parameters

IF 0.7 Q4 PHARMACOLOGY & PHARMACY
Shadi Shayanfar, A. Jouyban, S. Velaga, A. Shayanfar
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引用次数: 0

Abstract

Background: Cocrystal formation between an active pharmaceutical ingredient (API) and coformer is an applicable technique to change the physicochemical and pharmacokinetic properties. Computational methods can overcome the need for extensive experiments and improve the chances of success in the coformer selection. In this method, two compounds connect by non-covalent interactions that form a unique crystalline structure. Prediction of a cocrystal formation between API and coformer can help in the screening and design of new cocrystals. Methods: In this study, available data in the literature were applied to develop a prediction method based on binary logistic regression to screen cocrystal formation by sum and absolute difference of structural parameters (the number of rotatable bonds, Abraham solvation parameters, and topological polar surface area) of the two involved compounds. Results: The results showed various factors (eight structural parameters of the two compounds) could affect cocrystal formation, and the developed model can predict cocrystallization with a probability of about 90%. Conclusion: The related parameter to hydrogen bonding basicity and volume of compounds has the most significant effect on cocrystal formation.
用简单结构参数预测药物与共形成物共晶形成
背景:活性药物成分(API)与共形成剂形成共晶体是改变其理化性质和药代动力学性质的一种适用技术。计算方法可以克服大量实验的需要,并提高共形成物选择的成功几率。在这种方法中,两种化合物通过非共价相互作用连接,形成独特的晶体结构。预测API和共形成剂之间的共晶形成可以帮助筛选和设计新的共晶。方法:在本研究中,应用文献中的可用数据,开发了一种基于二元逻辑回归的预测方法,通过两种相关化合物的结构参数(可旋转键的数量、Abraham溶剂化参数和拓扑极性表面积)的和和和绝对差来筛选共晶的形成。结果:结果表明,各种因素(两种化合物的八个结构参数)都会影响共结晶的形成,所建立的模型可以预测共结晶的概率约为90%。结论:氢键碱度和化合物体积的相关参数对共晶的形成影响最大。
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来源期刊
Journal of Reports in Pharmaceutical Sciences
Journal of Reports in Pharmaceutical Sciences Pharmacology, Toxicology and Pharmaceutics-Pharmacology, Toxicology and Pharmaceutics (all)
CiteScore
1.40
自引率
0.00%
发文量
0
期刊介绍: The Journal of Reports in Pharmaceutical Sciences(JRPS) is a biannually peer-reviewed multi-disciplinary pharmaceutical publication to serve as a means for scientific information exchange in the international pharmaceutical forum. It accepts novel findings that contribute to advancement of scientific knowledge in pharmaceutical fields that not published or under consideration for publication anywhere else for publication in JRPS as original research article. all aspects of pharmaceutical sciences consist of medicinal chemistry, molecular modeling, drug design, pharmaceutics, biopharmacy, pharmaceutical nanotechnology, pharmacognosy, natural products, pharmaceutical biotechnology, pharmacology, toxicology and clinical pharmacy.
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