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In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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The journey to Proxima Centauri b

Ramaswamy et al. | Apr 01, 2024

The journey to Proxima Centauri b
Image credit: The authors

Someday, rockets from Earth may be launched towards worlds beyond our solar system. But will these rockets be able to reach their destination within a human lifetime? Ramaswamy and Giovinazzi simulate rocket launches to an Earth-like exoplanet to uncover whether it's physically possible to complete the journey within a lifetime.

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Significance of Tumor Growth Modeling in the Behavior of Homogeneous Cancer Cell Populations: Are Tumor Growth Models Applicable to Both Heterogeneous and Homogeneous Populations?

Reddy et al. | Jun 10, 2021

Significance of Tumor Growth Modeling in the Behavior of Homogeneous Cancer Cell Populations: Are Tumor Growth Models Applicable to Both Heterogeneous and Homogeneous Populations?

This study follows the process of single-cloning and the growth of a homogeneous cell population in a superficial environment over the course of six weeks with the end goal of showing which of five tumor growth models commonly used to predict heterogeneous cancer cell population growth (Exponential, Logistic, Gompertz, Linear, and Bertalanffy) would also best exemplify that of homogeneous cell populations.

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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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