Pseudomonas simiae augments the tolerance to alkaline bauxite residue in Atriplex canescens by modulating photosynthesis, antioxidant defense enzymes, and compatible osmolytes.

In situ revegetation is effective in improving water-stable aggregation, preserving structural stability, and decreasing groundwater pollution to reduce the environmental risks posed by alkaline bauxite residue (ABR). Pseudomonas simiae, a plant growth-promoting rhizobacteria (PGPR), was used to promote Atriplex canescens growth challenged by ABR. The mechanism of P. simiae-induced plant growth promotion and tolerance against ABR stresses has been investigated. P. simiae was shown to alleviate ABR-induced stress in A. canescens by regulating photosynthesis and transpiration, inducing antioxidant defense, causing osmolyte accumulation, and altering plant morphology. Shoot dry weight, root dry weight, and root length of A. canescens were increased by 5.9%, 6.7%, and 11.5%, respectively, after inoculation with P. simiae for 60 days. Thus, it seems that P. simiae systemically regulated physiological processes in A. canescens favoring its growth under ABR treatments.

Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis.

Chloride intracellular channel 1 (CLIC1) is involved in the development of most aggressive human tumors, including gastric, colon, lung, liver, and glioblastoma cancers. It has become an attractive new therapeutic target for several types of cancer. In this work, we aim to identify natural products as potent CLIC1 inhibitors from Traditional Chinese Medicine (TCM) database using structure-based virtual screening and molecular dynamics (MD) simulation. First, structure-based docking was employed to screen the refined TCM database and the top 500 TCM compounds were obtained and reranked by X-Score. Then, 30 potent hits were achieved from the top 500 TCM compounds using cluster and ligand-protein interaction analysis. Finally, MD simulation was employed to validate the stability of interactions between each hit and CLIC1 protein from docking simulation, and Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) analysis was used to refine the virtual hits. Six TCM compounds with top MM-GBSA scores and ideal-binding models were confirmed as the final hits. Our study provides information about the interaction between TCM compounds and CLIC1 protein, which may be helpful for further experimental investigations. In addition, the top 6 natural products structural scaffolds could serve as building blocks in designing drug-like molecules for CLIC1 inhibition.