Ellagic acid alleviates aluminum and/or drought stress through morpho-physiochemical adjustments and stress-related gene expression in Zea mays L.

This study investigates the potential of ellagic acid (EA) to mitigate the effects of drought and aluminum (Al) stresses in maize by examining various morpho-physiochemical parameters and gene expressions. Maize (Zea mays L.) serves as a crucial global food source, but its growth and productivity are significantly hindered by drought and aluminum (Al) stresses, which lead to impaired root development, elevated levels of reactive oxygen species (ROS), diminished photosynthetic efficiency, and reduced water and mineral absorption.

Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive Saturation.

G protein-coupled receptors (GPCRs) play a central role in cellular signaling and are linked to many diseases. Accordingly, computational methods to explore potential allosteric sites for this class of proteins to facilitate the identification of potential modulators are needed. Importantly, the availability of rich structural data providing the locations of the orthosteric ligands and allosteric modulators targeting different GPCRs allows for the validation of approaches to identify new allosteric binding sites.

A computational workflow to determine drug candidates alternative to aminoglycosides targeting the decoding center of E. coli ribosome.

The global antibiotic resistance problem necessitates fast and effective approaches to finding novel inhibitors to treat bacterial infections. In this study, we propose a computational workflow to identify plausible high-affinity compounds from FDA-approved, investigational, and experimental libraries for the decoding center on the small subunit 30S of the E. coli ribosome.

N-acetyl-cysteine mitigates arsenic stress in lettuce: Molecular, biochemical, and physiological perspective.

Agricultural land contaminated with heavy metals such as non-biodegradable arsenic (As) has become a serious global problem as it adversely affects agricultural productivity, food security and human health. Therefore, in this study, we investigated how the administration of N-acetyl-cysteine (NAC), regulates the physio-biochemical and gene expression level to reduce As toxicity in lettuce. According to our results, different NAC levels (125, 250 and 500 μM) significantly alleviated the growth inhibition and toxicity induced by As stress (20 mg/L).

Exploring species-specific inhibitors with multiple target sites on pyruvate kinase using a computational workflow.

Experimental evidence indicated that bacterial pyruvate kinase of glycolysis can be evaluated as an alternative target to eliminate infections, while antibiotic resistance poses a global threat. Here, we use a computational workflow to reveal and investigate the potential allosteric sites of methicillin-resistant PK, which can help in designing species-specific drugs to inhibit activity of this organism. Residue interaction networks point to a known allosteric site at the small C-C interface, a potential allosteric site near the small interface (site #1), and a second potential allosteric site at the large interface (site #2).

Repurposing of FDA-approved drugs against active site and potential allosteric drug-binding sites of COVID-19 main protease.

The novel coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) still has serious negative effects on health, social life, and economics. Recently, vaccines from various companies have been urgently approved to control SARS-CoV-2 infections. However, any specific antiviral drug has not been confirmed so far for regular treatment.

Exploring Allosteric Signaling in the Exit Tunnel of the Bacterial Ribosome by Molecular Dynamics Simulations and Residue Network Model.

The bacterial ribosomal tunnel is equipped with numerous sites highly sensitive to the course of the translation process. This study investigates allosteric pathways linking distant functional sites that collaboratively play a role either in translation regulation or recruitment of chaperones. We apply perturbation response scanning (PRS) analysis to 700 ns long and 500 ns long coarse-grained molecular dynamics simulations of and large subunits, respectively, to reveal nucleotides/residues with the ability to transmit perturbations by dynamic rationale.