Shadi Shayanfar, A. Jouyban, S. Velaga, A. Shayanfar
{"title":"Prediction of cocrystal formation between drug and coformer by simple structural parameters","authors":"Shadi Shayanfar, A. Jouyban, S. Velaga, A. Shayanfar","doi":"10.4103/jrptps.jrptps_172_21","DOIUrl":null,"url":null,"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.","PeriodicalId":16966,"journal":{"name":"Journal of Reports in Pharmaceutical Sciences","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2022-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Reports in Pharmaceutical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4103/jrptps.jrptps_172_21","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}
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.
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.