In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins
作者： Peiwen Di , Jianhui Chen , Liping Liu , Weihua Li , Yun Tang
DOI: 10.1016/J.MOLLIQ.2020.112585
关键词: In silico 、 Cyclodextrin 、 Binding constant 、 Economic shortage 、 β cyclodextrins 、 Stability (learning theory) 、 Computational chemistry 、 Experimental methods 、 Interaction forces 、 Chemistry
摘要: … to the prediction of binding capacity, the prediction of … fingerprints were sought out to further develop the consensus models. In this study, the calculation of molecular fingerprints was …
sci-hub.se 参考文章(35)
Lei Liu, Qing-Xiang Guo, The Driving Forces in the Inclusion Complexation of Cyclodextrins Journal of Inclusion Phenomena and Macrocyclic Chemistry. ,vol. 42, pp. 1- 14 ,(2002) , 10.1023/A:1014520830813
M. Salome, G. Surpateanu, D. Landy, S. Fourmentin, Analytical Improvement in Measuring Formation Constants of Inclusion Complexes between β-Cyclodextrin and Phenolic Compounds Journal of Inclusion Phenomena and Macrocyclic Chemistry. ,vol. 38, pp. 187- 198 ,(2000) , 10.1023/A:1008156110999
W.V. Li, Q.-M. Shao, Gaussian processes: Inequalities, small ball probabilities and applications Handbook of Statistics. ,vol. 19, pp. 533- 597 ,(2001) , 10.1016/S0169-7161(01)19019-X
Michael R. Berthold, Nicolas Cebron, Fabian Dill, Thomas R. Gabriel, Tobias Kötter, Thorsten Meinl, Peter Ohl, Christoph Sieb, Kilian Thiel, Bernd Wiswedel, KNIME: The Konstanz Information Miner 4th Annual Industrial Simulation Conference (ISC). pp. 319- 326 ,(2008) , 10.1007/978-3-540-78246-9_38
Antal Lopata, Ferenc Darvas, Ágnes Stadler-Szóke, József Szejtli, Quantitative structure-stability relationships among inclusion complexes of cyclodextrins. I: Barbituric acid derivatives Journal of Pharmaceutical Sciences. ,vol. 74, pp. 211- 213 ,(1985) , 10.1002/JPS.2600740223
Rebecca L. Carrier, Lee A. Miller, Imran Ahmed, The utility of cyclodextrins for enhancing oral bioavailability Journal of Controlled Release. ,vol. 123, pp. 78- 99 ,(2007) , 10.1016/J.JCONREL.2007.07.018
Peter A. Kollman, Irina Massova, Carolina Reyes, Bernd Kuhn, Shuanghong Huo, Lillian Chong, Matthew Lee, Taisung Lee, Yong Duan, Wei Wang, Oreola Donini, Piotr Cieplak, Jaysharee Srinivasan, David A. Case, Thomas E. Cheatham, Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models Accounts of Chemical Research. ,vol. 33, pp. 889- 897 ,(2000) , 10.1021/AR000033J
Wensheng Cai, Baoyun Xia, Xueguang Shao, Qingxiang Guo, B. Maigret, Zhongxiao Pan, Molecular docking of α-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy function Chemical Physics Letters. ,vol. 342, pp. 387- 396 ,(2001) , 10.1016/S0009-2614(01)00594-2
Ece Dilber Gamsiz, Lee Miller, Avinash G Thombre, Imran Ahmed, Rebecca Lyn Carrier, None, Modeling the influence of cyclodextrins on oral absorption of low‐solubility drugs: I. Model development Biotechnology and Bioengineering. ,vol. 105, pp. 409- 420 ,(2010) , 10.1002/BIT.22523