Discovery of novel ULK1 inhibitors through machine learning-guided virtual screening and biological evaluation.

Build a virtual screening model for ULK1 inhibitors based on artificial intelligence. Build machine learning and deep learning classification models and combine molecular docking and biological evaluation to screen ULK1 inhibitors from 13 million compounds. And molecular dynamics was used to explore the binding mechanism of active compounds.

Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations.

Proviral Integrations of Moloney-2 (PIM-2) kinase is a promising target for various cancers and other diseases, and its inhibitors hold potential for treating related diseases. However, there is currently no clinically available PIM-2 inhibitor. In this study, we constructed a generative model for de novo PIM-2 inhibitor design based on artificial intelligence, performed molecular docking and molecular dynamics (MD) simulations to develop an efficient PIM-2 inhibitor generative model and discover potential PIM-2 inhibitors.

Design, synthesis, and evaluation of cyclic C7-bridged monocarbonyl curcumin analogs containing an -methoxy phenyl group as potential agents against gastric cancer.

The structure-activity relationship (SAR) between toxicity and the types of linking ketones of C7 bridged monocarbonyl curcumin analogs (MCAs) was not clear yet. In the pursuit of effective and less cytotoxic chemotherapeutics, we conducted a SAR analysis using various diketene skeletons of C7-bridged MCAs, synthesized cyclic C7-bridged MCAs containing the identified low-toxicity cyclopentanone scaffold and an -methoxy phenyl group, and assessed their anti-gastric cancer activity and safety profile. Most compounds exhibited potent cytotoxic activities against gastric cancer cells.

Green synthesis and anti-tumor efficacy via inducing pyroptosis of novel 1H-benzo[e]indole-2(3H)-one spirocyclic derivatives.

Pyroptosis induction is anticipated to be a new approach to developing anti-tumor medications. A novel class of spirocyclic compounds was designed by hybridization of 1H-Benzo[e]indole-2(3H)-one with 1,4-dihydroquinoline and synthesized through a new green "one-pot" synthesis method using 10 wt% SDS/HO as a solvent to screen novel tumor cell pyroptosis inducers. The anti-tumor activity of all compounds in vitro was determined by the MTT method, and a fraction of the compounds showed good cell growth inhibitory activity.

Slow filtration operating conditions for the removal of opportunistic pathogens in a secondary effluent.

The secondary effluent of urban sewage treatment plants contains many opportunistic pathogens (OPs), which pose a potential threat to human health. In this study, the slow filtration technique is employed as the advanced treatment procedure, with the secondary effluent as the treatment object. The effectiveness of the operating conditions of the slow filtration process (filtration rate and Ca concentration) in removing OPs (Pseudomonas aeruginosa, Legionella and Mycobacterium avium) and Escherichia coli from water, as well as the dynamic deposition process of pollutants on the surface of the slow filtration biofilm, was investigated.