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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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A Statistical Comparison of the Simultaneous Attack/ Persistent Pursuit Theory Against Current Methods in Counterterrorism Using a Stochastic Model

Tara et al. | Dec 01, 2020

A Statistical Comparison of the Simultaneous Attack/ Persistent Pursuit Theory Against Current Methods in Counterterrorism Using a Stochastic Model

Though current strategies in counterterrorism are somewhat effective, the Simultaneous Attack/Persistent Pursuit (SAPP) Theory may be superior alternative to current methods. The authors simulated five attack strategies (1 SAPP and 4 non-SAPP), and concluded that the SAPP model was significantly more effective in reducing the final number of terrorist attacks. This demonstrates the comparative advantage of utilizing the SAPP model, which may prove to be critical in future efforts in counterterrorism.

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Machine Learning Algorithm Using Logistic Regression and an Artificial Neural Network (ANN) for Early Stage Detection of Parkinson’s Disease

Kar et al. | Oct 10, 2020

Machine Learning Algorithm Using Logistic Regression and an Artificial Neural Network (ANN) for Early Stage Detection of Parkinson’s Disease

Despite the prevalence of PD, diagnosing PD is expensive, requires specialized testing, and is often inaccurate. Moreover, diagnosis is often made late in the disease course when treatments are less effective. Using existing voice data from patients with PD and healthy controls, the authors created and trained two different algorithms: one using logistic regression and another employing an artificial neural network (ANN).

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Conversion of Mesenchymal Stem Cells to Cancer-Associated Fibroblasts in a Tumor Microenvironment: An in vitro Study

Ramesh et al. | Feb 18, 2020

Conversion of Mesenchymal Stem Cells to Cancer-Associated Fibroblasts in a Tumor Microenvironment: An <em>in vitro</em> Study

Mesenchymal stem cells(MSCs) play a role in tumor formation by differentiating into cancer associated fibroblasts (CAFs) which enable metastasis of tumors. The process of conversion of MSCs into CAFs is not clear. In this study, authors tested the hypothesis that cancers cells secrete soluble factors that induce differentiation by culturing bone marrow mesenchymal stem cells in media conditioned by a breast cancer cell line.

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Potential Multifunctional Agents for Dual Therapy of Age-Related and Associated Diseases: Alzheimer’s Disease and Type 2 Diabetes Mellitus

Kumar et al. | Nov 13, 2019

Potential Multifunctional Agents for Dual Therapy of Age-Related and Associated Diseases: Alzheimer’s Disease and Type 2 Diabetes Mellitus

Studies show an age-related link between Alzheimer’s Disease and Type 2 Diabetes Mellitus with oxidative stress a characteristic of both. Here, methanolic fractionations and extracts of four Ayurvedic plants were assessed for their protective abilities using a number of in vitro assays. Extracts inhibited oxidative stress and reduced activity of key enzymes involved in the pathogenesis of both diseases in neuroblastoma cells.

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Who is at Risk for a Spinal Fracture? – A Comparative Study of National Health and Nutrition Examination Survey Data

He et al. | Mar 01, 2018

Who is at Risk for a Spinal Fracture? – A Comparative Study of National Health and Nutrition Examination Survey Data

One common age-related health problem is the loss of bone mineral density (BMD), which can lead to a variety of negative health outcomes, including increased risk of spinal fracture. In this study, the authors investigate risk factors that may be predictive of an individual's risk of spinal fracture. Their findings provide valuable information that clinicians can use in patient evaluations.

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Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

Gangal et al. | Oct 05, 2023

Modeling Hartree-Fock approximations of the Schrödinger Equation for multielectron atoms from Helium to Xenon using STO-nG basis sets

The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.

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