In this study, the impact of fluorination of heterocyclic drug Allopurinol on its stability and other chemical properties is investigated.
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A colorimetric investigation of copper(II) solutions
In this study, the authors investigate the effects of acetone on the color of copper chloride (CuCl2) solution, which has important implications for detecting copper in the environment.
Read More...Prediction of molecular energy using Coulomb matrix and Graph Neural Network
With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.
Read More...Molecular Alterations in a High-Fat Mouse Model Before the Onset of Diet–Induced Nonalcoholic Fatty Liver Disease
Nonalcoholic fatty liver disease (NAFLD) is one of the most prevalent chronic liver diseases worldwide, but there are few studied warning signs for early detection of the disease. Here, researchers study alterations that occur in a mouse model of NAFLD, which indicate the onset of NAFLD sooner. Earlier detection of diseases can lead to better prevention and treatment.
Read More...Molecular Dynamics Simulations of Periplasmic Proteins Interacting With the Peptidoglycan Layer of Escherichia coli
Molecular dynamics (MD) simulations are a great tool to model and study complex biological systems. In this paper, the authors use MD simulations to construct and simulate a model of the periplasmic space, the peptidoglycan layer and its associated proteins, in an Escherichia coli cell.
Read More...The effect of molecular weights of chitosan on the synthesis and antifungal effect of copper chitosan
Pathogenic fungi such as Alternaria alternata (A. alternata) can decimate crop yields and severely limit food supplies when left untreated. Copper chitosan (CuCts) is a promising alternative fungicide for developing agricultural areas due to being inexpensive and nontoxic. We hypothesized that LMWc CuCts would exhibit greater fungal inhibition due to the beneficial properties of LMWc.
Read More...Uncovering mirror neurons’ molecular identity by single cell transcriptomics and microarray analysis
In this study, the authors use bioinformatic approaches to characterize the mirror neurons, which are active when performing and seeing certain actions. They also investigated whether mirror neuron impairment was connected to neural degenerative diseases and psychiatric disorders.
Read More...Spectroscopic Kinetic Monitoring and Molecular Dynamics Simulations of Biocatalytic Ester Hydrolysis in Non-Aqueous Solvent
Lipases are a common class of enzymes that catalyze the breakdown of lipids. Here the authors characterize the the activity of pancreatic lipase in different organic solvents using a choloremetric assay, as well as using molecular dynamic simulations. They report that the activity of pancreatic lipase in 5% methanol is more than 25% higher than in water, despite enzyme stability being comparable in both solvents. This suggests that, for industrial applications, using pancreatic lipase in 5% methanol solution might increase yield, compared to just water.
Read More...Modeling stearoyl-coenzyme A desaturase 1 inhibitors to ameliorate α-Syn cytotoxicity in Parkinson's disease
The authors use molecular modeling to test analogs of the stearoyl-coenzyme A desaturase 1 (SCD1) inhibitor MF-438 with implications for future development of Parkinson's disease therapeutics.
Read More...The analysis of the viral transmission and structural interactions between the HIV-1 envelope glycoprotein and the lymphocyte receptor integrin α4β7
The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.
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