期刊
CARBOHYDRATE POLYMERS
卷 140, 期 -, 页码 362-373出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.carbpol.2015.12.066
关键词
beta-Cyclodextrin; (+)-Catechin; (-)-Epicatechin Inclusion complex; X-ray analysis; Antioxidant activity
资金
- Ratchadapisek Sompoch Endowment Fund, Chulalongkorn University [CU-56-007-FC, CU-58-021-FW]
- National Research University Project of Thailand [WCU-58-013-FW]
- National Science Council of Taiwan
- National Core Facility Program for Biotechnology, Taiwan
Single-crystal X-ray analysis to 0.6A resolution using synchrotron radiation of the inclusion complexes of beta-cyclodextrin (beta-CD) with (+)-catechin (CA) and (-)-epicatechin (EC) has been carried out to gain atomistic insight into how the inclusion complexation helps to improve tea catechin antioxidant activity. The beta-CD-CA complex crystallizes in the monoclinic P21 space group, whereas the beta-CD-EC complex crystallizes in both the monoclinic P21 and triclinic P1 space groups. In comparing the inclusion structures, the beta-CD-EC dimeric structure having higher numbers of 0 H 0 hydrogen bonds combined with pi...pi interactions is associated with its greater interaction energy, as derived from DFT/B3LYP single point energy calculations. Detailed structural analysis of the CA, EC conformation and inclusion geometry reveals that the interplay of the intermolecular OH 0 hydrogen bond stabilized catechol moiety and the protection of OH groups in the beta-CD cavity plays a key role in the improvement of antioxidant capacity upon inclusion complexation. (C) 2015 Elsevier Ltd. All rights reserved.
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