Covalent organic frameworks as an efficient adsorbent for controlling the formation of disinfection by-products (DBPs) in chlorinated drinking water
SCIENCE OF THE TOTAL ENVIRONMENT
Authors: Chen, Han; Lin, Tao; Zhang, Shisheng; Chen, Wei; Xu, Hang; Tao, Hui
Abstract
2,5-Dimethyl-p-phenylenediamine-1,3,5-triformylphloroglucinol covalent organic frameworks (PATP COF) were prepared and used as novel adsorbent for controlling the formation potential (FP) and reducing the toxic potential of both carbonaceous disinfection by-products (C-DBPs) and nitrogenous DBPs (N-DBPs) during their subsequent chlorination. During the PATP COF adsorption pretreatment process, the FP of C-DBPs, N-DBPs and total organic halogen (TOX) were reduced by 86.5, 75.4 and 81.1%, respectively. These removal efficiencies were significantly higher when compared with those obtained using a traditional activated carbon (AC) adsorption pretreatment process (42.7, 19.4 and 28.7%, respectively). By comprehensive toxicity calculations, a significant reduction in both the acute and chronic toxic potential of C-DBPs and N-DBPs were observed during the PATP COF adsorption process (with reduction rates of similar to 85 and similar to 75% observed for the C-DBPs and N-DBPs, respectively), which were comparable to the removal efficiencies observed for C-DBPs FP and N-DBPs FP by weight, suggesting the simultaneous and effective control of DBPs FP and their toxic potential. Cycling tests and stability trial also showed the excellent reusability, wide pH adaptability, and high stability of PATP COF, demonstrating its great potential application to the treatment of drinking water. (C) 2020 Elsevier B.V. All rights reserved.
Structural analysis and insight into novel MMP-13 inhibitors from natural chemiome as disease-modifying osteoarthritis drugs
TROPICAL JOURNAL OF PHARMACEUTICAL RESEARCH
Authors: Xiang, Yang; Li, Yuanhui; Lin, Zhirong; Cheng, Yanzi
Abstract
Purpose: To identify natural chemiome that inhibits matrix-metalloproteinases (MMPs) with a view to discovering novel disease-modifying osteoarthritis drugs (DMOADs). Methods: Computer-aided drug design (CADD) with virtual screening, ADME/Tox, molecular docking, molecular dynamics simulation, and MM-PBSA calculations were used in search of novel natural compounds that inhibit MMPs. Results: From more than fifty thousand compounds, a single lead compound (IBS ID: 77312) was shortlisted using bias based on binding energy and drug-likeness. This lead compound synergistically bound to the S1 domain of MMP-13 protein through five hydrogen bonds. The interactions became stable within 100-nanosecond molecular dynamics simulation run. The in vitro data for the lead compound showed that its minimal non-lethal dose increased collagen content but decreased aggrecan level in chondrocytes. Conclusion: This study has identified a natural lead compound that may pave the way for a novel DMOAD of natural origin against OA.