Advancing early warning and surveillance for zoonotic diseases under climate change:Interdisciplinary systematic perspectives

Zoonoses account for the majority of emerging infectious diseases and pose a serious threat to human and animal health.Under global warming and climate change,zoonoses are significantly affected by influencing hosts,vectors,and pathogen dynamics as well as their in-teractions.Traditional zoonoses surveillance relies on molecular or serological diagnostic methods to monitor pathogens from animal or patient samples,which may miss the early warning signs of pathogens spillover from the environment.Nowadays,new technologies such as remote sensing,environment-based screening,multi-omics,and big data science facilitate comprehensive active surveillance,offering great potential for early warning and prediction.Despite the recent technological advances,there is few reviews that explores the integration of cutting-edge technologies aimed at constructing a robust early warning system.Therefore,we discussed the opportunities,barriers,and limitations of interdisciplinary emerging technologies for exploring early warning and surveillance of zoonoses.This systematic review summarized a practical framework for early surveillance integrated with a modified SEIR model for zoonoses in the context of climate change.It also outlined challenges and future prospects in terms of data sharing,early detection of unknown zoonoses and the move towards global surveillance.

Supramolecular gating of guest release from cucurbit[7]uril using de novo design

Herein we computationally explore the modulation of the release kinetics of an encapsulated guest molecule from the cucurbit[7]uril(CB7)cavity by ligands binding to the host portal.We uncovered a correlation between the ligand-binding affinity with CB7 and the guest residence time,allowing us to rapidly predict the release kinetics through straightforward energy minimization calculations.These high-throughput predictions in turn enable a Monte-Carlo Tree Search(MCTS)to de novo design a series of cap-shaped ligand molecules with large binding affinities and boosting guest residence times by up to 7 orders of magnitude.Notably,halogenated aromatic compounds emerge as top-ranking ligands.Detailed modeling suggests the presence of halogen-bonding between the ligands and the CB7 portal.Meanwhile,the binding of top-ranked ligands is supported by^(1)H NMR and 2D DOSY-NMR.Our findings open up possibilities in gating of molecular transport through a nanoscale cavity with potential applications in nanopore technology and controlled drug release.