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Developing anticholinergic drugs for the treatment of asthma with improved efficacy

Wong et al. | Jul 05, 2023

Developing anticholinergic drugs for the treatment of asthma with improved efficacy
Image credit: Wong et al.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.

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Jet optimization using a hybrid multivariate regression model and statistical methods in dimuon collisions

Chunduri et al. | Jun 09, 2024

Jet optimization using a hybrid multivariate regression model and statistical methods in dimuon collisions
Image credit: Chunduri, Srinivas and McMahan, 2024.

Collisions of heavy ions, such as muons result in jets and noise. In high-energy particle physics, researchers use jets as crucial event-shaped observable objects to determine the properties of a collision. However, many ionic collisions result in large amounts of energy lost as noise, thus reducing the efficiency of collisions with heavy ions. The purpose of our study is to analyze the relationships between properties of muons in a dimuon collision to optimize conditions of dimuon collisions and minimize the noise lost. We used principles of Newtonian mechanics at the particle level, allowing us to further analyze different models. We used simple Python algorithms as well as linear regression models with tools such as sci-kit Learn, NumPy, and Pandas to help analyze our results. We hypothesized that since the invariant mass, the energy, and the resultant momentum vector are correlated with noise, if we constrain these inputs optimally, there will be scenarios in which the noise of the heavy-ion collision is minimized.

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The role of xpa-1 and him-1 in UV protection of Caenorhabditis elegans

Tung et al. | Feb 25, 2022

The role of <em>xpa-1</em> and <em>him-1</em> in UV protection of <em>Caenorhabditis elegans</em>

Caenorhabditis elegans xpa-1 and him-1 are orthologs of human XPA and human SMC1A, respectively. Mutations in the XPA are correlated with Xeroderma pigmentosum, a condition that induces hypersensitivity to ultraviolet (UV) radiation. Alternatively, SMC1A mutations may lead to Cornelia de Lange Syndrome, a multi-organ disorder that makes patients more sensitive to UVinduced DNA damage. Both C. elegans genes have been found to be involved in protection against UV radiation, but their combined effects have not been tested when they are both knocked down. The authors hypothesized that because these genes are involved in separate pathways, the simultaneous knockdown of both of these genes using RNA interference (RNAi) in C. elegans will cause them to become more sensitive to UV radiation than either of them knocked down individually. UV protection was measured via the percent survival of C. elegans post 365 nm and 5.4x10-19 joules of UV radiation. The double xpa-1/him-1 RNAi knockdown showed a significantly reduced percent survival after 15 and 30 minutes of UV radiation relative to wild-type and xpa-1 and him-1 single knockdowns. These measurements were consistent with their hypothesis and demonstrated that xpa-1 and him-1 genes play distinct roles in resistance against UV stress in C. elegans. This result raises the possibility that the xpa-1/him-1 double knockdown could be useful as an animal model for studying the human disease Xeroderma pigmentosum and Cornelia de Lange Syndrome.

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Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Sun et al. | Dec 18, 2020

Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

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Differentiation of Waste Plastic Pyrolysis Fuels to Conventional Diesel Fuel

Jewison et al. | May 25, 2018

Differentiation of Waste Plastic Pyrolysis Fuels to Conventional Diesel Fuel

Plastic pollution and energy shortages are pressing issues in today’s world. The authors examined whether waste plastic pyrolysis fuels are similar to conventional diesel and, thus, a plausible alternative fuel. Results showed that waste plastic pyrolysis fuels did not match up to diesel overall, though several fuels came close in calorific value.

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The Effects of Atmospheric Attenuation on Cosmic Ray Muons: How is Surface Level Cosmic Ray Muon Flux Affected by Atmospheric Attenuation?

Sun et al. | Sep 11, 2021

The Effects of Atmospheric Attenuation on Cosmic Ray Muons: How is Surface Level Cosmic Ray Muon Flux Affected by Atmospheric Attenuation?

Cosmic rays are high-energy astronomical particles originating from various sources across the universe. Here, The authors sought to understand how surface-level cosmic-ray muon flux is affected by atmospheric attenuation by measuring the variation in relative muon-flux rate relative to zenith angle, testing the hypothesis that muons follow an exponential attenuation model. The attenuation model predicts an attenuation length of 6.3 km. This result implies that only a maximum of 24% of muons can reach the Earth’s surface, due to both decay and atmospheric interactions.

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