Atomic elucidation of the cyclodextrin effects on DDT solubility and biodegradation

摘要: DDT (1,1,1-trichloro-2.2-bis(p-chlorophenyl)ethane), one of the most abused insecticides, is a highly hazardous component for both human health and environmental applications. The biodegradation into non-toxic, environmentally benign components strongly limited by poor bioavailability DDT. In this work, we combined experiments molecular simulations to examine effect three cyclodextrins (α-, β-, γ-CD) on their structure-specific interactions with DDT, specifically in relation solubility biodegradability. It was found that all CDs were able bind inner hydrophobic cavity different binding affinities orientations, demonstrating ability improve solubility. Different from strong between β-/γ-CDs via fully bury mode, α-CD had relatively weak partial which allowed be readily disassociated at lipid membrane interface, followed permeation across cell membrane. modes explain why only can promote simultaneously increasing its aqueous interaction. This work provides structural-based information further modification optimization these enhance biodegradability