The enediyne ring chromophore with strong DNA cleavage activity of neocarzinostatin is labile and therefore stabilization by forming the complex(carrying protein+chromophore:holo-NCS).Though holo-NCS has gained much a...The enediyne ring chromophore with strong DNA cleavage activity of neocarzinostatin is labile and therefore stabilization by forming the complex(carrying protein+chromophore:holo-NCS).Though holo-NCS has gained much attention in clinical use as well as for drug delivery systems,the chromophore-releasing mechanism to trigger binding to the target DNA with high affinity and producing DNA damage remain unclear.Three possible pathways were identified by conventional MD,essential dynamics and essential dynamics sampling.One of the paths runs along the naphthoate moiety;the other runs along the amino sugar moiety.展开更多
文摘The enediyne ring chromophore with strong DNA cleavage activity of neocarzinostatin is labile and therefore stabilization by forming the complex(carrying protein+chromophore:holo-NCS).Though holo-NCS has gained much attention in clinical use as well as for drug delivery systems,the chromophore-releasing mechanism to trigger binding to the target DNA with high affinity and producing DNA damage remain unclear.Three possible pathways were identified by conventional MD,essential dynamics and essential dynamics sampling.One of the paths runs along the naphthoate moiety;the other runs along the amino sugar moiety.
