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High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

Shern et al. | Jan 20, 2021

High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics

As cancer continues to take millions of lives worldwide, the need to create effective therapeutics for the disease persists. The kinesin Eg5 assembly motor protein is a promising target for cancer therapeutics as inhibition of this protein leads to cell cycle arrest. Monastrol, a small dihydropyrimidine-based molecule capable of inhibiting the kinesin Eg5 function, has attracted the attention of medicinal chemists with its potency, affinity, and specificity to the highly targeted loop5/α2/α3 allosteric binding pocket. In this work, we employed high-throughput virtual screening (HTVS) to identify potential small molecule Eg5 inhibitors from a designed set of novel dihydropyrimidine analogs structurally similar to monastrol.

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Can the nucleotide content of a DNA sequence predict the sequence accessibility?

Balachandran et al. | Mar 10, 2023

Can the nucleotide content of a DNA sequence predict the sequence accessibility?
Image credit: Warren Umoh

Sequence accessibility is an important factor affecting gene expression. Sequence accessibility or openness impacts the likelihood that a gene is transcribed and translated into a protein and performs functions and manifests traits. There are many potential factors that affect the accessibility of a gene. In this study, our hypothesis was that the content of nucleotides in a genetic sequence predicts its accessibility. Using a machine learning linear regression model, we studied the relationship between nucleotide content and accessibility.

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Discovery of the Heart in Mathematics: Modeling the Chaotic Behaviors of Quantized Periods in the Mandelbrot Set

Golla et al. | Dec 14, 2020

Discovery of the Heart in Mathematics: Modeling the Chaotic Behaviors of Quantized Periods in the Mandelbrot Set

This study aimed to predict and explain chaotic behavior in the Mandelbrot Set, one of the world’s most popular models of fractals and exhibitors of Chaos Theory. The authors hypothesized that repeatedly iterating the Mandelbrot Set’s characteristic function would give rise to a more intricate layout of the fractal and elliptical models that predict and highlight “hotspots” of chaos through their overlaps. The positive and negative results from this study may provide a new perspective on fractals and their chaotic nature, helping to solve problems involving chaotic phenomena.

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Modeling the heart’s reaction to narrow blood vessels

Athulathmudali et al. | May 22, 2023

Modeling the heart’s reaction to narrow blood vessels

Cardiovascular diseases are the largest cause of death globally, making it a critical area of focus. The circulatory system is required to make the heart function. One component of this system is blood vessels, which is the focus of our study. Our work aims to demonstrate the numeric relationship between a blood vessel's diameter and the number of pumps needed to transport blood.

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The Protective Antioxidant Effects of Sulforaphane on Germinating Radish Seeds Treated with Hydrogen Peroxide

Dasuri et al. | Feb 19, 2021

The Protective Antioxidant Effects of Sulforaphane on Germinating Radish Seeds Treated with Hydrogen Peroxide

Free radical chain reactions result when atoms containing unpaired electrons bind with biomolecules and alter their biological functions, contributing to the progression of diseases such as atherosclerosis, cancer, and diabetes. Antioxidants, such as vitamin E and sulforaphane, are effective neutralizers of free radicals and prevent cellular damage. This present study is conducted to determine the relative effectiveness of sulforaphane against free radicals generated by hydrogen peroxide (H2O2) compared with the known antioxidant vitamin E.

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How Ethanol Concentration Affects Catalase Catalysis of Hydrogen Peroxide

Liu et al. | Nov 15, 2021

How Ethanol Concentration Affects Catalase Catalysis of Hydrogen Peroxide

Catalase is a critical enzyme in the human body because it is capable of converting potentially dangerous hydrogen peroxide into water and oxygen. This work asks whether ethanol affects catalase activity, as alcohol consumption has been often linked to hepatitis occurring in the liver, where catalase level is especially high, and ethanol is known to be capable of denaturing proteins. Testing different concentrations of ethanol found that higher concentrations reduced the activity of catalase. This work has important implications on the negative effects of ethanol on metabolism, in which catalase plays an important role, and protein function more broadly.

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Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

Zhou et al. | Nov 17, 2022

Reactivity-informed design, synthesis, and Michael addition kinetics of C-ring andrographolide analogs

Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

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Spectrophotometric comparison of 4-Nitrophenyl carbonates & carbamates as base-labile protecting groups

Kocalar et al. | Dec 12, 2022

Spectrophotometric comparison of 4-Nitrophenyl carbonates & carbamates as base-labile protecting groups

In organic synthesis, protecting groups are derivatives of reactive functionalities that play a key role in ensuring chemoselectivity of chemical transformations. To protect alcohols and amines, acid-labile tert-butyloxycarbonyl protecting groups are often employed but are avoided when the substrate is acid-sensitive. Thus, orthogonal base-labile protecting groups have been in demand to enable selective deprotection and to preserve the reactivity of acid-sensitive substrates. To meet this demand, we present 4-nitrophenyl carbonates and carbamates as orthogonal base-labile protecting group strategies.

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Alloferon improves the growth performance and developmental time of mealworms (Tenebrio molitor)

Shon et al. | Oct 20, 2023

Alloferon improves the growth performance and developmental time of mealworms <em>(Tenebrio molitor)</em>

Mealworms (Tenebrio molitor) are important food sources for reptiles, birds, and other organisms, as well as for humans. However, the slow growth and low survival rate of mealworms cause problems for mass production. Since alloferon, a synthetic peptide, showed long-term immunological effects on mealworms, we hypothesized that alloferon would function as a growth promoter to maximize mealworm production. We discovered that the overall weight of the alloferon-containing gelatin diet group was 39.5-90% heavier, and the development time of the experimental group was shortened up to 20.6-39.6% than the control group.

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