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摘要
In order to reveal the structure-activity relationship, mechanism of interaction with Angiotensin-I converting enzyme (ACE), physicochemical properties of an ACE-inhibitory and antioxidant peptide QCKH derived from sesame 7S globulin, comparative molecular similarity indices analysis (CoMSIA) was employed to explore the structure-activity relationship of QCKH. Then molecular docking was performed to identify the interaction sites of ACE with QCKH. Furthermore, the absorption and metabolism of QCKH were predicted. Finally, the effects of environmental factors on activity of QCKH were evaluated. Results showed the ACE-inhibitory and antioxidation of QCKH were related to His4 and Cys2, respectively. Hydrogen bond and electrostatic flied were dominated factors for ACE-inhibitory and antioxidation. Moreover, QCKH formed bonds with S1 pocket (Ala354, Tyr523), S2 pocket (Gln281, His353, Lys511, His513, Tyr520), active site Zn2+, His387 and Glu411 in its tetrahedral coordination, which changed the spatial structure of ACE and caused inhibition. QCKH was recognized as oral absorption, no interference with normal metabolism in vivo and high safety by ADMET prediction. And the activity of QCKH was stable under acid and neutral conditions, and remained stable below 60 ?. However, it was sensitive to UV. The above results support the theoretical references for structural modification and application of QCKH. ? 2020 China National Research Institute of Food and Fermentation Industries Co. Ltd.
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