Computational Prediction for the Slopes of AL-type Phase Solubility Curves of Organic Compounds Complexed With α-, β-, or γ-cyclodextrins Based on Monte Carlo Docking Simulations |
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| Authors: | Youngjin Choi Kum Won Cho Karpjoo Jeong Seung R. Paik Seunho Jung |
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| Affiliation: | (1) Department of Microbial Engineering, Konkuk University, 1 Hwayang-dong, 143-701 Gwangjin-gu, Seoul, South Korea;(2) College of Information and Communication, Konkuk University, 1 Hwayang-dong, 143-701 Gwangjin-gu, Seoul , South Korea;(3) Bio/Molecular Informatics Center, Konkuk University, 1 Hwayang-dong, 143-701 Gwangjin-gu, Seoul, South Korea;(4) Korea Institute of Science and Technology Information, Eoeun-Dong 52, 305-806 Yusong-Gu, Daejeon, South Korea;(5) School of Chemical and Biological Engineering, Seoul National University, San 56-1, Shillim-Dong, Kwanak-Ku, Seoul, South Korea |
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| Abstract: | A Monte Carlo (MC) docking method was introduced in order to predict the aqueous solubility of inclusion complexes composed of small organic compounds and various cyclodextrins. The slope (S) of the AL-type phase solubility curve was accurately predicted by a combination of the interaction energy and nonpolar solvation free energy for each of the docked complexes. The regression equation for S, the slope of the phase solubility curve gives a fine correlation coefficient, r 2, of 0.913 and standard error of 0.028 for the 63 organic compounds complexed with cyclodextrins. |
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| Keywords: | cyclodextrins flavonoid inclusion complex Monte Carlo simulations phase solubility curve prediction solvation free energy |
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